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/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/14019_3_UTR-fbacf67e/inputs/seq.fa: 1 curr_seq: _UGACGUGGGUCUUCACGGCACCCCGUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACGUGGGUCUUCACGGCACCCCGUCC RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 28 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 145 n_atoms_counter: 145 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 28.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -105.484416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.484416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.484416 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -104.029047 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -6.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -183.299368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.299368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.299368 (E_RNA) where: Base-Base interactions energy: -85.071 where: short stacking energy: -77.721 Base-Backbone interact. energy: 0.152 local terms energy: -98.380466 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -24.752 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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -178.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.464186 (E_RNA) where: Base-Base interactions energy: -97.790 where: short stacking energy: -64.792 Base-Backbone interact. energy: -0.995 local terms energy: -79.678856 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -10.309 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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -163.448263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.448263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.448263 (E_RNA) where: Base-Base interactions energy: -81.422 where: short stacking energy: -80.346 Base-Backbone interact. energy: -0.154 local terms energy: -81.872238 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -16.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -140.708740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.708740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.708740 (E_RNA) where: Base-Base interactions energy: -60.367 where: short stacking energy: -58.788 Base-Backbone interact. energy: -0.169 local terms energy: -80.172297 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -140.068406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.068406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.068406 (E_RNA) where: Base-Base interactions energy: -76.701 where: short stacking energy: -42.511 Base-Backbone interact. energy: -0.924 local terms energy: -62.443340 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -8.901 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: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -134.332578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.332578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.332578 (E_RNA) where: Base-Base interactions energy: -58.303 where: short stacking energy: -58.303 Base-Backbone interact. energy: -0.245 local terms energy: -75.784466 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -145.309221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.309221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.309221 (E_RNA) where: Base-Base interactions energy: -85.184 where: short stacking energy: -46.551 Base-Backbone interact. energy: -0.697 local terms energy: -59.427857 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -8.063 flat angles P-C4'-P energy: -11.499 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -144.918544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.918544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.918544 (E_RNA) where: Base-Base interactions energy: -81.956 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.081 local terms energy: -62.881574 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -104.870212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.870212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.870212 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -103.414841 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -6.973 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: 2 Temperature: 1.350000 Total energy: -104.870212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.870212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.870212 (E_RNA) where: Base-Base interactions energy: -1.455 where: short stacking energy: -1.455 Base-Backbone interact. energy: -0.000 local terms energy: -103.414841 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -6.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -184.916594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.916594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.916594 (E_RNA) where: Base-Base interactions energy: -80.722 where: short stacking energy: -80.544 Base-Backbone interact. energy: -0.764 local terms energy: -103.430234 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -186.950014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.950014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.950014 (E_RNA) where: Base-Base interactions energy: -102.119 where: short stacking energy: -77.199 Base-Backbone interact. energy: -0.252 local terms energy: -84.578685 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -14.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -166.342886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.342886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.342886 (E_RNA) where: Base-Base interactions energy: -72.856 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.001 local terms energy: -93.485560 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -20.240 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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -182.898671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.898671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.898671 (E_RNA) where: Base-Base interactions energy: -104.840 where: short stacking energy: -60.621 Base-Backbone interact. energy: -0.792 local terms energy: -77.266180 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -146.156175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.156175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.156175 (E_RNA) where: Base-Base interactions energy: -72.287 where: short stacking energy: -72.287 Base-Backbone interact. energy: 0.302 local terms energy: -74.171431 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -135.853507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.853507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.853507 (E_RNA) where: Base-Base interactions energy: -58.650 where: short stacking energy: -55.638 Base-Backbone interact. energy: 1.042 local terms energy: -78.246046 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -12.450 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: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -157.356504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.356504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.356504 (E_RNA) where: Base-Base interactions energy: -82.755 where: short stacking energy: -52.602 Base-Backbone interact. energy: -0.039 local terms energy: -74.562684 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -14.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -101.896359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.896359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.896359 (E_RNA) where: Base-Base interactions energy: -47.492 where: short stacking energy: -46.683 Base-Backbone interact. energy: -0.080 local terms energy: -54.324149 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -6.214 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -136.276640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.276640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.276640 (E_RNA) where: Base-Base interactions energy: -71.545 where: short stacking energy: -48.463 Base-Backbone interact. energy: -0.048 local terms energy: -64.683454 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -8.486 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -105.330950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.330950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.330950 (E_RNA) where: Base-Base interactions energy: -47.849 where: short stacking energy: -38.471 Base-Backbone interact. energy: -0.592 local terms energy: -56.889847 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -229.677602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.677602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.677602 (E_RNA) where: Base-Base interactions energy: -153.286 where: short stacking energy: -89.199 Base-Backbone interact. energy: 1.751 local terms energy: -78.143490 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -11.334 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -184.907529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.907529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.907529 (E_RNA) where: Base-Base interactions energy: -96.874 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.118 local terms energy: -87.916095 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -19.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -225.966331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.966331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.966331 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -86.500 Base-Backbone interact. energy: -0.003 local terms energy: -93.217288 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -191.182348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.182348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.182348 (E_RNA) where: Base-Base interactions energy: -114.272 where: short stacking energy: -65.313 Base-Backbone interact. energy: -0.605 local terms energy: -76.306064 where: bonds (distance) C4'-P energy: -17.004 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -12.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -139.308954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.308954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.308954 (E_RNA) where: Base-Base interactions energy: -67.913 where: short stacking energy: -44.294 Base-Backbone interact. energy: 0.465 local terms energy: -71.860538 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -5.128 tors. eta vs tors. theta energy: -9.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -145.235675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.235675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.235675 (E_RNA) where: Base-Base interactions energy: -79.156 where: short stacking energy: -46.392 Base-Backbone interact. energy: -0.217 local terms energy: -65.862467 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -3.929 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: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -160.408461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.408461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.408461 (E_RNA) where: Base-Base interactions energy: -89.043 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.692 local terms energy: -70.672977 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -114.982815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.982815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.982815 (E_RNA) where: Base-Base interactions energy: -37.042 where: short stacking energy: -37.042 Base-Backbone interact. energy: -0.227 local terms energy: -77.713052 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -8.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -107.588746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.588746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.588746 (E_RNA) where: Base-Base interactions energy: -46.494 where: short stacking energy: -30.535 Base-Backbone interact. energy: -0.765 local terms energy: -60.330162 where: bonds (distance) C4'-P energy: -10.711 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -108.297673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.297673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.297673 (E_RNA) where: Base-Base interactions energy: -49.879 where: short stacking energy: -36.035 Base-Backbone interact. energy: -0.129 local terms energy: -58.289716 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -1.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -237.346686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.346686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.346686 (E_RNA) where: Base-Base interactions energy: -146.689 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.063 local terms energy: -90.594502 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -16.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -256.619489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.619489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.619489 (E_RNA) where: Base-Base interactions energy: -162.006 where: short stacking energy: -85.546 Base-Backbone interact. energy: 0.915 local terms energy: -95.528654 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -20.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -154.205432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.205432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.205432 (E_RNA) where: Base-Base interactions energy: -68.446 where: short stacking energy: -68.329 Base-Backbone interact. energy: -0.032 local terms energy: -85.727571 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -15.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -201.363859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.363859 (E_RNA) where: Base-Base interactions energy: -108.935 where: short stacking energy: -69.184 Base-Backbone interact. energy: -0.133 local terms energy: -92.296096 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -174.702946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.702946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.702946 (E_RNA) where: Base-Base interactions energy: -99.486 where: short stacking energy: -65.874 Base-Backbone interact. energy: -0.128 local terms energy: -75.089038 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -11.394 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: 4 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -134.441743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.441743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.441743 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -40.859 Base-Backbone interact. energy: -0.139 local terms energy: -74.526542 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -13.288 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -177.775462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.775462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.775462 (E_RNA) where: Base-Base interactions energy: -108.259 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.603 local terms energy: -68.913574 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -7.146 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -113.968469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.968469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.968469 (E_RNA) where: Base-Base interactions energy: -48.449 where: short stacking energy: -26.806 Base-Backbone interact. energy: 0.127 local terms energy: -65.645585 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -8.703 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: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -104.333596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.333596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.333596 (E_RNA) where: Base-Base interactions energy: -41.838 where: short stacking energy: -29.470 Base-Backbone interact. energy: -1.880 local terms energy: -60.615572 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -181.679705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.679705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.679705 (E_RNA) where: Base-Base interactions energy: -105.811 where: short stacking energy: -52.158 Base-Backbone interact. energy: -0.730 local terms energy: -75.138478 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -265.953948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.953948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.953948 (E_RNA) where: Base-Base interactions energy: -178.447 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.027 local terms energy: -87.480256 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -22.694 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: 6 Temperature: 0.950000 Total energy: -247.890528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.890528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.890528 (E_RNA) where: Base-Base interactions energy: -155.669 where: short stacking energy: -81.155 Base-Backbone interact. energy: -1.404 local terms energy: -90.816847 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -218.363268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.363268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.363268 (E_RNA) where: Base-Base interactions energy: -125.130 where: short stacking energy: -82.876 Base-Backbone interact. energy: 0.349 local terms energy: -93.581835 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -201.694323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.694323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.694323 (E_RNA) where: Base-Base interactions energy: -129.996 where: short stacking energy: -41.965 Base-Backbone interact. energy: -1.630 local terms energy: -70.067747 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -15.601 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: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -194.523080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.523080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.523080 (E_RNA) where: Base-Base interactions energy: -116.121 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.065 local terms energy: -78.336555 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -11.553 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: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -133.520384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.520384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.520384 (E_RNA) where: Base-Base interactions energy: -67.823 where: short stacking energy: -57.244 Base-Backbone interact. energy: -0.426 local terms energy: -65.270634 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -9.705 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: 7 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -188.817964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.817964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.817964 (E_RNA) where: Base-Base interactions energy: -115.352 where: short stacking energy: -60.757 Base-Backbone interact. energy: -0.126 local terms energy: -73.339745 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -104.770507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.770507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.770507 (E_RNA) where: Base-Base interactions energy: -39.334 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.515 local terms energy: -64.921563 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -12.156 flat angles P-C4'-P energy: -11.895 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -197.756482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.756482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.756482 (E_RNA) where: Base-Base interactions energy: -121.061 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.674 local terms energy: -76.021087 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -12.058 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -110.710949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.710949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.710949 (E_RNA) where: Base-Base interactions energy: -46.499 where: short stacking energy: -41.926 Base-Backbone interact. energy: 0.574 local terms energy: -64.785441 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -270.596887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.596887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.596887 (E_RNA) where: Base-Base interactions energy: -171.832 where: short stacking energy: -79.439 Base-Backbone interact. energy: 0.075 local terms energy: -98.840029 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -19.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -249.887372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.887372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.887372 (E_RNA) where: Base-Base interactions energy: -162.707 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.237 local terms energy: -86.942992 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -23.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -208.096329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.096329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.096329 (E_RNA) where: Base-Base interactions energy: -122.651 where: short stacking energy: -80.450 Base-Backbone interact. energy: 1.880 local terms energy: -87.325622 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -17.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -205.157623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.157623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.157623 (E_RNA) where: Base-Base interactions energy: -118.711 where: short stacking energy: -68.655 Base-Backbone interact. energy: -0.005 local terms energy: -86.441182 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -20.516 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -212.498205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.498205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.498205 (E_RNA) where: Base-Base interactions energy: -128.517 where: short stacking energy: -71.453 Base-Backbone interact. energy: 0.099 local terms energy: -84.079739 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -17.303 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: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -203.521653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.521653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.521653 (E_RNA) where: Base-Base interactions energy: -124.723 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.133 local terms energy: -78.665327 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -135.841737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.841737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.841737 (E_RNA) where: Base-Base interactions energy: -67.539 where: short stacking energy: -49.708 Base-Backbone interact. energy: -0.123 local terms energy: -68.180327 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -15.118 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -199.760536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.760536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.760536 (E_RNA) where: Base-Base interactions energy: -111.952 where: short stacking energy: -52.000 Base-Backbone interact. energy: -0.874 local terms energy: -86.934238 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -12.948 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -109.403719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.403719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.403719 (E_RNA) where: Base-Base interactions energy: -51.657 where: short stacking energy: -39.800 Base-Backbone interact. energy: -0.206 local terms energy: -57.541188 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -6.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -132.919726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.919726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.919726 (E_RNA) where: Base-Base interactions energy: -64.635 where: short stacking energy: -31.146 Base-Backbone interact. energy: -0.291 local terms energy: -67.994292 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -2.399 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -275.172889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.172889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.172889 (E_RNA) where: Base-Base interactions energy: -183.851 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.461 local terms energy: -90.860924 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -247.252608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.252608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.252608 (E_RNA) where: Base-Base interactions energy: -163.183 where: short stacking energy: -74.765 Base-Backbone interact. energy: -0.710 local terms energy: -83.359216 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -11.933 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -15.843 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -214.130984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.130984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.130984 (E_RNA) where: Base-Base interactions energy: -120.830 where: short stacking energy: -74.972 Base-Backbone interact. energy: -0.173 local terms energy: -93.128278 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -18.028 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: 4, replica: 6 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -203.240971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.240971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.240971 (E_RNA) where: Base-Base interactions energy: -121.582 where: short stacking energy: -73.253 Base-Backbone interact. energy: -0.847 local terms energy: -80.812361 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -14.513 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: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -212.991892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.991892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.991892 (E_RNA) where: Base-Base interactions energy: -142.839 where: short stacking energy: -68.078 Base-Backbone interact. energy: 1.690 local terms energy: -71.842950 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -205.917146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.917146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.917146 (E_RNA) where: Base-Base interactions energy: -124.268 where: short stacking energy: -60.057 Base-Backbone interact. energy: -0.182 local terms energy: -81.467398 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -16.523 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -233.548456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.548456 (E_RNA) where: Base-Base interactions energy: -169.095 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.488 local terms energy: -63.965388 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -105.939340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.939340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.939340 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -37.361 Base-Backbone interact. energy: -0.126 local terms energy: -68.452148 where: bonds (distance) C4'-P energy: -9.634 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -120.322448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.322448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.322448 (E_RNA) where: Base-Base interactions energy: -49.768 where: short stacking energy: -42.661 Base-Backbone interact. energy: -0.275 local terms energy: -70.279910 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -14.276 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: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -96.996239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.996239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.996239 (E_RNA) where: Base-Base interactions energy: -37.278 where: short stacking energy: -28.188 Base-Backbone interact. energy: -0.344 local terms energy: -59.373501 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -281.386762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.386762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.386762 (E_RNA) where: Base-Base interactions energy: -186.017 where: short stacking energy: -84.260 Base-Backbone interact. energy: -0.771 local terms energy: -94.598394 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -269.756729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.756729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.756729 (E_RNA) where: Base-Base interactions energy: -185.616 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.144 local terms energy: -83.996626 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -19.090 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: 9 Temperature: 1.000000 Total energy: -187.689485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.689485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.689485 (E_RNA) where: Base-Base interactions energy: -106.361 where: short stacking energy: -63.496 Base-Backbone interact. energy: 1.710 local terms energy: -83.038128 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -13.760 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: 6 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -207.488795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.488795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.488795 (E_RNA) where: Base-Base interactions energy: -132.991 where: short stacking energy: -65.170 Base-Backbone interact. energy: 0.827 local terms energy: -75.324531 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -9.089 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: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -211.358192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.358192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.358192 (E_RNA) where: Base-Base interactions energy: -126.042 where: short stacking energy: -72.866 Base-Backbone interact. energy: -0.076 local terms energy: -85.239916 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -17.296 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: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -304.414951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.414951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.414951 (E_RNA) where: Base-Base interactions energy: -224.462 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.118 local terms energy: -79.834369 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -20.198 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -196.058051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.058051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.058051 (E_RNA) where: Base-Base interactions energy: -116.723 where: short stacking energy: -64.668 Base-Backbone interact. energy: -0.249 local terms energy: -79.085498 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -12.407 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -17.527 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -109.867905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.867905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.867905 (E_RNA) where: Base-Base interactions energy: -42.258 where: short stacking energy: -27.838 Base-Backbone interact. energy: 1.414 local terms energy: -69.024142 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -10.660 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: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -102.922812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.922812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.922812 (E_RNA) where: Base-Base interactions energy: -46.429 where: short stacking energy: -43.036 Base-Backbone interact. energy: 4.365 local terms energy: -60.858762 where: bonds (distance) C4'-P energy: -12.999 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -105.718990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.718990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.718990 (E_RNA) where: Base-Base interactions energy: -53.449 where: short stacking energy: -34.070 Base-Backbone interact. energy: -0.991 local terms energy: -51.278717 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.180 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: 1, replica: 2 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -284.805479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.805479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.805479 (E_RNA) where: Base-Base interactions energy: -193.329 where: short stacking energy: -85.730 Base-Backbone interact. energy: 0.533 local terms energy: -92.009883 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -271.639842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.639842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.639842 (E_RNA) where: Base-Base interactions energy: -169.717 where: short stacking energy: -87.013 Base-Backbone interact. energy: -0.312 local terms energy: -101.611212 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -220.406902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.406902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.406902 (E_RNA) where: Base-Base interactions energy: -139.488 where: short stacking energy: -84.320 Base-Backbone interact. energy: -0.142 local terms energy: -80.776899 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -18.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -188.971037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.971037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.971037 (E_RNA) where: Base-Base interactions energy: -101.964 where: short stacking energy: -59.045 Base-Backbone interact. energy: -0.164 local terms energy: -86.843745 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -13.258 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: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -310.900540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.900540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.900540 (E_RNA) where: Base-Base interactions energy: -225.341 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.080 local terms energy: -85.479563 where: bonds (distance) C4'-P energy: -11.957 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -22.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -197.637669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.637669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.637669 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -62.515 Base-Backbone interact. energy: 0.846 local terms energy: -82.123754 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -14.534 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: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -196.786624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.786624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.786624 (E_RNA) where: Base-Base interactions energy: -120.003 where: short stacking energy: -53.860 Base-Backbone interact. energy: -0.033 local terms energy: -76.750836 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -134.777948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.777948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.777948 (E_RNA) where: Base-Base interactions energy: -68.071 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.393 local terms energy: -66.314045 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -6.814 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: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -101.471644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.471644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.471644 (E_RNA) where: Base-Base interactions energy: -38.548 where: short stacking energy: -26.070 Base-Backbone interact. energy: -0.411 local terms energy: -62.513076 where: bonds (distance) C4'-P energy: -10.310 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -1.343 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -97.359881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.359881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.359881 (E_RNA) where: Base-Base interactions energy: -33.393 where: short stacking energy: -25.153 Base-Backbone interact. energy: 0.287 local terms energy: -64.253582 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -4.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -279.872944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.872944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.872944 (E_RNA) where: Base-Base interactions energy: -180.146 where: short stacking energy: -81.194 Base-Backbone interact. energy: -0.094 local terms energy: -99.633316 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -272.851356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.851356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.851356 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -73.654 Base-Backbone interact. energy: -0.342 local terms energy: -85.015881 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -20.933 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: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -208.287942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.287942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.287942 (E_RNA) where: Base-Base interactions energy: -132.881 where: short stacking energy: -77.263 Base-Backbone interact. energy: -0.012 local terms energy: -75.394332 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -323.611776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.611776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.611776 (E_RNA) where: Base-Base interactions energy: -232.030 where: short stacking energy: -94.080 Base-Backbone interact. energy: -0.290 local terms energy: -91.291252 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -21.586 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: 11 Temperature: 1.100000 Total energy: -184.483179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.483179 (E_RNA) where: Base-Base interactions energy: -96.177 where: short stacking energy: -56.326 Base-Backbone interact. energy: 1.277 local terms energy: -89.583046 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -10.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -227.763320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.763320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.763320 (E_RNA) where: Base-Base interactions energy: -141.894 where: short stacking energy: -67.557 Base-Backbone interact. energy: 0.067 local terms energy: -85.936120 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -13.597 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: 11 Temperature: 1.200000 Total energy: -193.480029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.480029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.480029 (E_RNA) where: Base-Base interactions energy: -120.530 where: short stacking energy: -62.291 Base-Backbone interact. energy: -0.112 local terms energy: -72.837603 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -12.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -120.965709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.965709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.965709 (E_RNA) where: Base-Base interactions energy: -56.824 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.565 local terms energy: -63.576249 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -122.766778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.766778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.766778 (E_RNA) where: Base-Base interactions energy: -57.894 where: short stacking energy: -23.647 Base-Backbone interact. energy: 1.845 local terms energy: -66.717496 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -8.826 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: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -103.463892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.463892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.463892 (E_RNA) where: Base-Base interactions energy: -40.088 where: short stacking energy: -28.027 Base-Backbone interact. energy: 0.364 local terms energy: -63.739773 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -11.866 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -280.356238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.356238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.356238 (E_RNA) where: Base-Base interactions energy: -185.049 where: short stacking energy: -75.966 Base-Backbone interact. energy: -2.039 local terms energy: -93.267673 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -21.521 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: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -259.662307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.662307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.662307 (E_RNA) where: Base-Base interactions energy: -171.592 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.218 local terms energy: -87.852442 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -19.896 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: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -332.168201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.168201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.168201 (E_RNA) where: Base-Base interactions energy: -239.957 where: short stacking energy: -99.728 Base-Backbone interact. energy: 0.349 local terms energy: -92.560674 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -23.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -203.628042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.628042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.628042 (E_RNA) where: Base-Base interactions energy: -115.919 where: short stacking energy: -62.165 Base-Backbone interact. energy: -0.329 local terms energy: -87.380091 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -200.744010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.744010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.744010 (E_RNA) where: Base-Base interactions energy: -113.437 where: short stacking energy: -59.844 Base-Backbone interact. energy: 1.997 local terms energy: -89.303714 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -184.526872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.526872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.526872 (E_RNA) where: Base-Base interactions energy: -95.883 where: short stacking energy: -56.485 Base-Backbone interact. energy: -0.015 local terms energy: -88.628772 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -186.623778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.623778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.623778 (E_RNA) where: Base-Base interactions energy: -110.093 where: short stacking energy: -51.250 Base-Backbone interact. energy: -0.276 local terms energy: -76.255604 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -9.461 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: 4 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -112.433977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.433977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.433977 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -40.902 Base-Backbone interact. energy: -0.024 local terms energy: -70.457829 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -7.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -111.500405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.500405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.500405 (E_RNA) where: Base-Base interactions energy: -41.568 where: short stacking energy: -41.568 Base-Backbone interact. energy: -0.620 local terms energy: -69.311710 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -101.998055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.998055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.998055 (E_RNA) where: Base-Base interactions energy: -42.363 where: short stacking energy: -34.165 Base-Backbone interact. energy: -0.316 local terms energy: -59.319028 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -10.291 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -286.696590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.696590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.696590 (E_RNA) where: Base-Base interactions energy: -200.726 where: short stacking energy: -78.015 Base-Backbone interact. energy: 1.628 local terms energy: -87.598859 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -341.902797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.902797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.902797 (E_RNA) where: Base-Base interactions energy: -251.032 where: short stacking energy: -104.859 Base-Backbone interact. energy: -0.119 local terms energy: -90.752023 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -25.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -275.625070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.625070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.625070 (E_RNA) where: Base-Base interactions energy: -186.907 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.339 local terms energy: -88.379273 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -21.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -219.359606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.359606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.359606 (E_RNA) where: Base-Base interactions energy: -134.880 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.146 local terms energy: -84.332760 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -204.773618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.773618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.773618 (E_RNA) where: Base-Base interactions energy: -127.513 where: short stacking energy: -65.416 Base-Backbone interact. energy: -0.289 local terms energy: -76.971727 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -196.960875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.960875 (E_RNA) where: Base-Base interactions energy: -124.279 where: short stacking energy: -78.755 Base-Backbone interact. energy: -0.101 local terms energy: -72.580230 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -191.496567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.496567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.496567 (E_RNA) where: Base-Base interactions energy: -116.159 where: short stacking energy: -63.278 Base-Backbone interact. energy: -0.110 local terms energy: -75.227818 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -129.043784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.043784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.043784 (E_RNA) where: Base-Base interactions energy: -56.015 where: short stacking energy: -45.035 Base-Backbone interact. energy: 0.137 local terms energy: -73.165276 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -131.612790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.612790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.612790 (E_RNA) where: Base-Base interactions energy: -68.721 where: short stacking energy: -42.269 Base-Backbone interact. energy: -0.214 local terms energy: -62.677795 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -7.114 tors. eta vs tors. theta energy: -3.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -108.372185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.372185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.372185 (E_RNA) where: Base-Base interactions energy: -43.184 where: short stacking energy: -32.026 Base-Backbone interact. energy: -0.340 local terms energy: -64.848255 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -348.246945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.246945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.246945 (E_RNA) where: Base-Base interactions energy: -247.097 where: short stacking energy: -104.528 Base-Backbone interact. energy: -0.071 local terms energy: -101.079045 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -280.343845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.343845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.343845 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -75.459 Base-Backbone interact. energy: -0.036 local terms energy: -88.135907 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -259.727003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.727003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.727003 (E_RNA) where: Base-Base interactions energy: -159.714 where: short stacking energy: -96.791 Base-Backbone interact. energy: -0.026 local terms energy: -99.986832 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -263.797668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.797668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.797668 (E_RNA) where: Base-Base interactions energy: -167.079 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.709 local terms energy: -96.009833 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -20.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -213.005494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.005494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.005494 (E_RNA) where: Base-Base interactions energy: -133.635 where: short stacking energy: -74.473 Base-Backbone interact. energy: -0.031 local terms energy: -79.339414 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -20.372 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -183.874774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.874774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.874774 (E_RNA) where: Base-Base interactions energy: -110.506 where: short stacking energy: -72.257 Base-Backbone interact. energy: -0.839 local terms energy: -72.529283 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -15.104 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: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -187.800114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.800114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.800114 (E_RNA) where: Base-Base interactions energy: -109.171 where: short stacking energy: -59.827 Base-Backbone interact. energy: 1.517 local terms energy: -80.146689 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -115.272012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.272012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.272012 (E_RNA) where: Base-Base interactions energy: -46.726 where: short stacking energy: -39.427 Base-Backbone interact. energy: -0.351 local terms energy: -68.195558 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -122.256497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.256497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.256497 (E_RNA) where: Base-Base interactions energy: -63.217 where: short stacking energy: -42.158 Base-Backbone interact. energy: -0.103 local terms energy: -58.936193 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -8.715 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -93.219217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.219217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.219217 (E_RNA) where: Base-Base interactions energy: -36.089 where: short stacking energy: -27.170 Base-Backbone interact. energy: -0.203 local terms energy: -56.927848 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: 2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -346.582771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.582771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.582771 (E_RNA) where: Base-Base interactions energy: -240.703 where: short stacking energy: -94.153 Base-Backbone interact. energy: -0.045 local terms energy: -105.834743 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -291.717908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.717908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.717908 (E_RNA) where: Base-Base interactions energy: -192.823 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.518 local terms energy: -98.377276 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -29.285 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: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -280.520605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.520605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.520605 (E_RNA) where: Base-Base interactions energy: -193.346 where: short stacking energy: -76.415 Base-Backbone interact. energy: -0.164 local terms energy: -87.010709 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -19.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -255.960802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.960802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.960802 (E_RNA) where: Base-Base interactions energy: -165.732 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.349 local terms energy: -89.879514 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -205.434197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.434197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.434197 (E_RNA) where: Base-Base interactions energy: -121.899 where: short stacking energy: -70.839 Base-Backbone interact. energy: -0.046 local terms energy: -83.489294 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -15.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -190.070066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.070066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.070066 (E_RNA) where: Base-Base interactions energy: -112.553 where: short stacking energy: -57.592 Base-Backbone interact. energy: 0.791 local terms energy: -78.307986 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -169.142830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.142830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.142830 (E_RNA) where: Base-Base interactions energy: -90.990 where: short stacking energy: -50.989 Base-Backbone interact. energy: -0.251 local terms energy: -77.902073 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -159.118547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.118547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.118547 (E_RNA) where: Base-Base interactions energy: -94.495 where: short stacking energy: -48.470 Base-Backbone interact. energy: -0.905 local terms energy: -63.718276 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -98.984928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.984928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.984928 (E_RNA) where: Base-Base interactions energy: -40.939 where: short stacking energy: -40.532 Base-Backbone interact. energy: 1.019 local terms energy: -59.065015 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -100.230971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.230971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.230971 (E_RNA) where: Base-Base interactions energy: -44.020 where: short stacking energy: -25.629 Base-Backbone interact. energy: -0.390 local terms energy: -55.820903 where: bonds (distance) C4'-P energy: -8.159 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 1.798 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: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -345.540047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.540047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.540047 (E_RNA) where: Base-Base interactions energy: -242.868 where: short stacking energy: -96.661 Base-Backbone interact. energy: -0.168 local terms energy: -102.503801 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -28.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -295.428541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.428541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.428541 (E_RNA) where: Base-Base interactions energy: -184.816 where: short stacking energy: -94.269 Base-Backbone interact. energy: -0.016 local terms energy: -110.596397 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -279.878823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.878823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.878823 (E_RNA) where: Base-Base interactions energy: -196.298 where: short stacking energy: -79.807 Base-Backbone interact. energy: -0.342 local terms energy: -83.239282 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -20.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -257.530224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.530224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.530224 (E_RNA) where: Base-Base interactions energy: -167.544 where: short stacking energy: -84.652 Base-Backbone interact. energy: -0.298 local terms energy: -89.688306 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -208.751649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.751649 (E_RNA) where: Base-Base interactions energy: -123.739 where: short stacking energy: -60.534 Base-Backbone interact. energy: -0.052 local terms energy: -84.960939 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -15.729 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -210.222852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.222852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.222852 (E_RNA) where: Base-Base interactions energy: -115.879 where: short stacking energy: -65.303 Base-Backbone interact. energy: 0.483 local terms energy: -94.826758 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -198.110200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.110200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.110200 (E_RNA) where: Base-Base interactions energy: -120.619 where: short stacking energy: -65.744 Base-Backbone interact. energy: -0.070 local terms energy: -77.421172 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -17.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -158.405515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.405515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.405515 (E_RNA) where: Base-Base interactions energy: -90.941 where: short stacking energy: -52.824 Base-Backbone interact. energy: -0.580 local terms energy: -66.884596 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -120.839349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.839349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.839349 (E_RNA) where: Base-Base interactions energy: -50.039 where: short stacking energy: -35.991 Base-Backbone interact. energy: -0.824 local terms energy: -69.976635 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -102.897800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.897800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.897800 (E_RNA) where: Base-Base interactions energy: -30.621 where: short stacking energy: -27.422 Base-Backbone interact. energy: -0.158 local terms energy: -72.118650 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -344.140847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.140847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.140847 (E_RNA) where: Base-Base interactions energy: -240.993 where: short stacking energy: -103.418 Base-Backbone interact. energy: -0.082 local terms energy: -103.065988 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -281.051330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.051330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.051330 (E_RNA) where: Base-Base interactions energy: -186.139 where: short stacking energy: -95.815 Base-Backbone interact. energy: -0.340 local terms energy: -94.573026 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -290.568058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.568058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.568058 (E_RNA) where: Base-Base interactions energy: -212.514 where: short stacking energy: -79.785 Base-Backbone interact. energy: -0.281 local terms energy: -77.773338 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -7.053 tors. eta vs tors. theta energy: -18.630 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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -230.087989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.087989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.087989 (E_RNA) where: Base-Base interactions energy: -154.712 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.179 local terms energy: -75.196269 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -12.135 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: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -224.505794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.505794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.505794 (E_RNA) where: Base-Base interactions energy: -133.020 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.216 local terms energy: -91.269742 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -18.487 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -202.583905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.583905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.583905 (E_RNA) where: Base-Base interactions energy: -122.855 where: short stacking energy: -72.273 Base-Backbone interact. energy: -0.125 local terms energy: -79.604386 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -21.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -189.828908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.828908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.828908 (E_RNA) where: Base-Base interactions energy: -119.683 where: short stacking energy: -56.082 Base-Backbone interact. energy: 0.389 local terms energy: -70.535080 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -15.059 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: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -111.646686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.646686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.646686 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -39.264 Base-Backbone interact. energy: -1.345 local terms energy: -69.163431 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -102.444014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.444014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.444014 (E_RNA) where: Base-Base interactions energy: -37.888 where: short stacking energy: -32.040 Base-Backbone interact. energy: -0.247 local terms energy: -64.309013 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -97.866758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.866758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.866758 (E_RNA) where: Base-Base interactions energy: -34.748 where: short stacking energy: -34.748 Base-Backbone interact. energy: -0.459 local terms energy: -62.659249 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -10.009 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: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -344.068549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.068549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.068549 (E_RNA) where: Base-Base interactions energy: -244.580 where: short stacking energy: -101.549 Base-Backbone interact. energy: -0.125 local terms energy: -99.363117 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -23.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -277.677839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.677839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.677839 (E_RNA) where: Base-Base interactions energy: -180.325 where: short stacking energy: -86.821 Base-Backbone interact. energy: -0.098 local terms energy: -97.255055 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -289.051691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.051691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.051691 (E_RNA) where: Base-Base interactions energy: -206.292 where: short stacking energy: -82.634 Base-Backbone interact. energy: -0.206 local terms energy: -82.553561 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -19.056 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: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -226.359694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.359694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.359694 (E_RNA) where: Base-Base interactions energy: -149.496 where: short stacking energy: -72.826 Base-Backbone interact. energy: -0.375 local terms energy: -76.489046 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -199.430397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.430397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.430397 (E_RNA) where: Base-Base interactions energy: -110.854 where: short stacking energy: -60.026 Base-Backbone interact. energy: -0.315 local terms energy: -88.261392 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -13.490 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: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -202.373762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.373762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.373762 (E_RNA) where: Base-Base interactions energy: -121.862 where: short stacking energy: -63.546 Base-Backbone interact. energy: 0.375 local terms energy: -80.887270 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -210.792190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.792190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.792190 (E_RNA) where: Base-Base interactions energy: -142.906 where: short stacking energy: -62.110 Base-Backbone interact. energy: 0.924 local terms energy: -68.810284 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -10.343 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -107.476227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.476227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.476227 (E_RNA) where: Base-Base interactions energy: -45.962 where: short stacking energy: -39.841 Base-Backbone interact. energy: -0.622 local terms energy: -60.891954 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -14.315 flat angles P-C4'-P energy: -7.362 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -120.220274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.220274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.220274 (E_RNA) where: Base-Base interactions energy: -60.695 where: short stacking energy: -29.628 Base-Backbone interact. energy: -0.254 local terms energy: -59.271252 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: 3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -109.295520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.295520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.295520 (E_RNA) where: Base-Base interactions energy: -43.592 where: short stacking energy: -33.406 Base-Backbone interact. energy: 0.649 local terms energy: -66.352637 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -13.642 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -2.860 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: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -345.172678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.172678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.172678 (E_RNA) where: Base-Base interactions energy: -240.673 where: short stacking energy: -95.527 Base-Backbone interact. energy: -1.531 local terms energy: -102.968036 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -23.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -290.655896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.655896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.655896 (E_RNA) where: Base-Base interactions energy: -199.637 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.635 local terms energy: -90.384016 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -286.656232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.656232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.656232 (E_RNA) where: Base-Base interactions energy: -194.215 where: short stacking energy: -98.472 Base-Backbone interact. energy: -1.786 local terms energy: -90.655287 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -23.893 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: 5 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -237.331431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.331431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.331431 (E_RNA) where: Base-Base interactions energy: -154.511 where: short stacking energy: -81.252 Base-Backbone interact. energy: -0.254 local terms energy: -82.566124 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -8.079 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -202.966031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.966031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.966031 (E_RNA) where: Base-Base interactions energy: -109.629 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.127 local terms energy: -93.210146 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -14.251 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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -194.599523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.599523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.599523 (E_RNA) where: Base-Base interactions energy: -125.016 where: short stacking energy: -67.510 Base-Backbone interact. energy: -0.097 local terms energy: -69.486836 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -192.286833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.286833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.286833 (E_RNA) where: Base-Base interactions energy: -116.224 where: short stacking energy: -57.950 Base-Backbone interact. energy: -0.206 local terms energy: -75.856885 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -15.097 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: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -120.909213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.909213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.909213 (E_RNA) where: Base-Base interactions energy: -67.273 where: short stacking energy: -36.504 Base-Backbone interact. energy: 2.460 local terms energy: -56.096092 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -93.909917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.909917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.909917 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.212 local terms energy: -61.038948 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -4.128 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: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -93.328959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.328959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.328959 (E_RNA) where: Base-Base interactions energy: -33.755 where: short stacking energy: -25.087 Base-Backbone interact. energy: -0.209 local terms energy: -59.364416 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -350.850600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.850600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.850600 (E_RNA) where: Base-Base interactions energy: -249.990 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.089 local terms energy: -100.771465 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -295.893401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.893401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.893401 (E_RNA) where: Base-Base interactions energy: -196.317 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.219 local terms energy: -99.356560 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -18.311 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: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -281.238852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.238852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.238852 (E_RNA) where: Base-Base interactions energy: -185.819 where: short stacking energy: -96.056 Base-Backbone interact. energy: -0.006 local terms energy: -95.413269 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -24.356 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: 4, replica: 5 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -250.353779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.353779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.353779 (E_RNA) where: Base-Base interactions energy: -165.653 where: short stacking energy: -76.668 Base-Backbone interact. energy: -0.216 local terms energy: -84.484904 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -13.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -204.443468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.443468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.443468 (E_RNA) where: Base-Base interactions energy: -125.915 where: short stacking energy: -71.880 Base-Backbone interact. energy: 1.590 local terms energy: -80.119154 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -14.021 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: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -214.748600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.748600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.748600 (E_RNA) where: Base-Base interactions energy: -131.775 where: short stacking energy: -63.873 Base-Backbone interact. energy: 0.658 local terms energy: -83.631785 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -208.424860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.424860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.424860 (E_RNA) where: Base-Base interactions energy: -128.813 where: short stacking energy: -65.890 Base-Backbone interact. energy: 0.165 local terms energy: -79.777179 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -13.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -154.884917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.884917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.884917 (E_RNA) where: Base-Base interactions energy: -84.867 where: short stacking energy: -45.365 Base-Backbone interact. energy: -0.141 local terms energy: -69.877650 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -12.957 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: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -110.784941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.784941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.784941 (E_RNA) where: Base-Base interactions energy: -49.705 where: short stacking energy: -40.174 Base-Backbone interact. energy: 0.519 local terms energy: -61.598927 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -4.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -97.332331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.332331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.332331 (E_RNA) where: Base-Base interactions energy: -36.884 where: short stacking energy: -18.658 Base-Backbone interact. energy: -0.214 local terms energy: -60.234416 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -12.316 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: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -348.316070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.316070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.316070 (E_RNA) where: Base-Base interactions energy: -249.517 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.481 local terms energy: -98.318136 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -24.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -294.528439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.528439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.528439 (E_RNA) where: Base-Base interactions energy: -201.375 where: short stacking energy: -79.225 Base-Backbone interact. energy: -0.501 local terms energy: -92.652906 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -16.349 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -289.273089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.273089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.273089 (E_RNA) where: Base-Base interactions energy: -187.223 where: short stacking energy: -94.065 Base-Backbone interact. energy: -0.094 local terms energy: -101.956122 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -251.275613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.275613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.275613 (E_RNA) where: Base-Base interactions energy: -163.335 where: short stacking energy: -70.154 Base-Backbone interact. energy: -0.672 local terms energy: -87.268829 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -16.710 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -199.771811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.771811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.771811 (E_RNA) where: Base-Base interactions energy: -116.768 where: short stacking energy: -64.456 Base-Backbone interact. energy: -0.376 local terms energy: -82.627656 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -12.443 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -209.848257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.848257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.848257 (E_RNA) where: Base-Base interactions energy: -138.789 where: short stacking energy: -62.629 Base-Backbone interact. energy: 1.373 local terms energy: -72.432211 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -206.205389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.205389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.205389 (E_RNA) where: Base-Base interactions energy: -126.081 where: short stacking energy: -68.426 Base-Backbone interact. energy: -0.194 local terms energy: -79.930650 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -199.778726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.778726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.778726 (E_RNA) where: Base-Base interactions energy: -130.197 where: short stacking energy: -55.746 Base-Backbone interact. energy: 0.183 local terms energy: -69.764501 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -15.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -109.314360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.314360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.314360 (E_RNA) where: Base-Base interactions energy: -50.066 where: short stacking energy: -33.986 Base-Backbone interact. energy: 2.606 local terms energy: -61.853980 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -11.195 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: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -111.741835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.741835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.741835 (E_RNA) where: Base-Base interactions energy: -41.614 where: short stacking energy: -36.264 Base-Backbone interact. energy: -0.095 local terms energy: -70.032908 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -291.676820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.676820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.676820 (E_RNA) where: Base-Base interactions energy: -199.948 where: short stacking energy: -78.756 Base-Backbone interact. energy: -0.258 local terms energy: -91.470377 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -18.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -347.756101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.756101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.756101 (E_RNA) where: Base-Base interactions energy: -243.402 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.485 local terms energy: -103.868750 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -286.221261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.221261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.221261 (E_RNA) where: Base-Base interactions energy: -182.449 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.334 local terms energy: -103.438769 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -252.687628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.687628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.687628 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -80.289 Base-Backbone interact. energy: 1.547 local terms energy: -88.991095 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -215.267566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.267566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.267566 (E_RNA) where: Base-Base interactions energy: -123.966 where: short stacking energy: -59.832 Base-Backbone interact. energy: -0.549 local terms energy: -90.753198 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -16.406 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: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -204.260950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.260950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.260950 (E_RNA) where: Base-Base interactions energy: -124.299 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.676 local terms energy: -79.285560 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -7.596 tors. eta vs tors. theta energy: -18.382 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: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -208.404589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.404589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.404589 (E_RNA) where: Base-Base interactions energy: -128.405 where: short stacking energy: -66.278 Base-Backbone interact. energy: -0.018 local terms energy: -79.981052 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -12.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -198.687453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.687453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.687453 (E_RNA) where: Base-Base interactions energy: -117.464 where: short stacking energy: -63.298 Base-Backbone interact. energy: -0.201 local terms energy: -81.022089 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -133.628120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.628120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.628120 (E_RNA) where: Base-Base interactions energy: -55.999 where: short stacking energy: -33.492 Base-Backbone interact. energy: -0.802 local terms energy: -76.826858 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -150.073826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.073826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.073826 (E_RNA) where: Base-Base interactions energy: -86.774 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.422 local terms energy: -62.877698 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -4.256 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: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -300.462275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.462275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.462275 (E_RNA) where: Base-Base interactions energy: -209.276 where: short stacking energy: -86.485 Base-Backbone interact. energy: -0.865 local terms energy: -90.321039 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -346.963269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.963269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.963269 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -102.833 Base-Backbone interact. energy: -0.093 local terms energy: -101.063857 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -289.884828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.884828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.884828 (E_RNA) where: Base-Base interactions energy: -189.247 where: short stacking energy: -95.656 Base-Backbone interact. energy: -0.747 local terms energy: -99.890527 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -217.897809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.897809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.897809 (E_RNA) where: Base-Base interactions energy: -136.364 where: short stacking energy: -83.951 Base-Backbone interact. energy: 1.916 local terms energy: -83.450005 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -20.569 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: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -240.069208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.069208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.069208 (E_RNA) where: Base-Base interactions energy: -152.494 where: short stacking energy: -65.724 Base-Backbone interact. energy: 0.331 local terms energy: -87.906303 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -199.488317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.488317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.488317 (E_RNA) where: Base-Base interactions energy: -118.630 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.185 local terms energy: -80.673516 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -11.686 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -215.369508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.369508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.369508 (E_RNA) where: Base-Base interactions energy: -141.890 where: short stacking energy: -56.990 Base-Backbone interact. energy: -0.151 local terms energy: -73.329225 where: bonds (distance) C4'-P energy: -11.282 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -16.480 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: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -189.768767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.768767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.768767 (E_RNA) where: Base-Base interactions energy: -117.350 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.069 local terms energy: -72.349677 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -9.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -103.442406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.442406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.442406 (E_RNA) where: Base-Base interactions energy: -40.779 where: short stacking energy: -36.960 Base-Backbone interact. energy: -0.357 local terms energy: -62.306341 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -4.682 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: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -149.868648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.868648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.868648 (E_RNA) where: Base-Base interactions energy: -78.932 where: short stacking energy: -48.235 Base-Backbone interact. energy: 1.503 local terms energy: -72.440128 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -8.210 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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -346.552022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.552022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.552022 (E_RNA) where: Base-Base interactions energy: -235.387 where: short stacking energy: -98.805 Base-Backbone interact. energy: -0.398 local terms energy: -110.767590 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -285.654187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.654187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.654187 (E_RNA) where: Base-Base interactions energy: -200.622 where: short stacking energy: -84.139 Base-Backbone interact. energy: 0.166 local terms energy: -85.197724 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -16.046 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: 24 Temperature: 1.000000 Total energy: -298.408223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.408223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.408223 (E_RNA) where: Base-Base interactions energy: -192.583 where: short stacking energy: -101.955 Base-Backbone interact. energy: -0.730 local terms energy: -105.095232 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -26.838 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -217.832944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.832944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.832944 (E_RNA) where: Base-Base interactions energy: -135.440 where: short stacking energy: -75.259 Base-Backbone interact. energy: -0.055 local terms energy: -82.337893 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -14.861 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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -207.654278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.654278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.654278 (E_RNA) where: Base-Base interactions energy: -124.733 where: short stacking energy: -73.436 Base-Backbone interact. energy: -0.084 local terms energy: -82.837287 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -17.572 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: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -236.183675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.183675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.183675 (E_RNA) where: Base-Base interactions energy: -156.646 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.369 local terms energy: -79.168683 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -14.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -230.264062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.264062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.264062 (E_RNA) where: Base-Base interactions energy: -161.404 where: short stacking energy: -65.131 Base-Backbone interact. energy: -0.205 local terms energy: -68.655614 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -14.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -241.521719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.521719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.521719 (E_RNA) where: Base-Base interactions energy: -159.627 where: short stacking energy: -66.188 Base-Backbone interact. energy: -0.028 local terms energy: -81.866977 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -14.868 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: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -114.801676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.801676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.801676 (E_RNA) where: Base-Base interactions energy: -63.849 where: short stacking energy: -39.164 Base-Backbone interact. energy: 0.833 local terms energy: -51.785978 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: 2.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -88.212927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.212927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.212927 (E_RNA) where: Base-Base interactions energy: -22.329 where: short stacking energy: -22.329 Base-Backbone interact. energy: 0.253 local terms energy: -66.136822 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -349.004258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.004258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.004258 (E_RNA) where: Base-Base interactions energy: -248.820 where: short stacking energy: -107.809 Base-Backbone interact. energy: -0.158 local terms energy: -100.026942 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -293.212658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.212658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.212658 (E_RNA) where: Base-Base interactions energy: -204.281 where: short stacking energy: -85.955 Base-Backbone interact. energy: -0.384 local terms energy: -88.547655 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -293.108986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.108986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.108986 (E_RNA) where: Base-Base interactions energy: -193.259 where: short stacking energy: -96.712 Base-Backbone interact. energy: -0.088 local terms energy: -99.762031 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -25.793 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: 10 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -215.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.792272 (E_RNA) where: Base-Base interactions energy: -132.497 where: short stacking energy: -63.751 Base-Backbone interact. energy: -0.025 local terms energy: -83.270709 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -12.748 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: 25 Temperature: 1.100000 Total energy: -226.919747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.919747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.919747 (E_RNA) where: Base-Base interactions energy: -141.575 where: short stacking energy: -89.044 Base-Backbone interact. energy: 0.807 local terms energy: -86.151373 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -230.156674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.156674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.156674 (E_RNA) where: Base-Base interactions energy: -146.475 where: short stacking energy: -62.926 Base-Backbone interact. energy: -0.114 local terms energy: -83.567462 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -11.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -227.455813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.455813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.455813 (E_RNA) where: Base-Base interactions energy: -162.085 where: short stacking energy: -63.123 Base-Backbone interact. energy: -1.406 local terms energy: -63.965222 where: bonds (distance) C4'-P energy: -7.295 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -12.341 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: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -236.586390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.586390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.586390 (E_RNA) where: Base-Base interactions energy: -151.955 where: short stacking energy: -66.994 Base-Backbone interact. energy: 0.484 local terms energy: -85.116138 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -122.409643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.409643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.409643 (E_RNA) where: Base-Base interactions energy: -61.397 where: short stacking energy: -38.394 Base-Backbone interact. energy: 0.164 local terms energy: -61.177474 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -1.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -105.295187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.295187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.295187 (E_RNA) where: Base-Base interactions energy: -59.867 where: short stacking energy: -25.895 Base-Backbone interact. energy: 1.817 local terms energy: -47.245143 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -4.297 flat angles P-C4'-P energy: -1.818 tors. eta vs tors. theta energy: -4.560 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: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -350.968870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.968870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.968870 (E_RNA) where: Base-Base interactions energy: -244.692 where: short stacking energy: -105.720 Base-Backbone interact. energy: -1.976 local terms energy: -104.300521 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -285.157579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.157579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.157579 (E_RNA) where: Base-Base interactions energy: -192.230 where: short stacking energy: -82.999 Base-Backbone interact. energy: -0.032 local terms energy: -92.895643 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -295.655924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.655924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.655924 (E_RNA) where: Base-Base interactions energy: -199.032 where: short stacking energy: -90.140 Base-Backbone interact. energy: -1.837 local terms energy: -94.786598 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -205.696605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.696605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.696605 (E_RNA) where: Base-Base interactions energy: -143.448 where: short stacking energy: -73.825 Base-Backbone interact. energy: -0.024 local terms energy: -62.224542 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -5.073 tors. eta vs tors. theta energy: -16.169 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: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -230.468314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.468314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.468314 (E_RNA) where: Base-Base interactions energy: -148.364 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.035 local terms energy: -82.069664 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -218.732158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.732158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.732158 (E_RNA) where: Base-Base interactions energy: -143.170 where: short stacking energy: -79.665 Base-Backbone interact. energy: -0.046 local terms energy: -75.516354 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -7.595 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -184.405587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.405587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.405587 (E_RNA) where: Base-Base interactions energy: -118.650 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.176 local terms energy: -65.579769 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -214.318914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.318914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.318914 (E_RNA) where: Base-Base interactions energy: -140.677 where: short stacking energy: -56.151 Base-Backbone interact. energy: -0.902 local terms energy: -72.739893 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -120.404963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.404963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.404963 (E_RNA) where: Base-Base interactions energy: -54.834 where: short stacking energy: -35.633 Base-Backbone interact. energy: -0.053 local terms energy: -65.517807 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -12.658 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: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -111.249535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.249535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.249535 (E_RNA) where: Base-Base interactions energy: -51.964 where: short stacking energy: -31.625 Base-Backbone interact. energy: 0.374 local terms energy: -59.659119 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -10.089 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: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -348.608386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.608386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.608386 (E_RNA) where: Base-Base interactions energy: -240.672 where: short stacking energy: -95.147 Base-Backbone interact. energy: -0.383 local terms energy: -107.553858 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -25.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -298.163239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.163239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.163239 (E_RNA) where: Base-Base interactions energy: -194.285 where: short stacking energy: -99.022 Base-Backbone interact. energy: 0.126 local terms energy: -104.004458 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -271.312749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.312749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.312749 (E_RNA) where: Base-Base interactions energy: -194.943 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.253 local terms energy: -76.116732 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -17.509 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: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -241.702320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.702320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.702320 (E_RNA) where: Base-Base interactions energy: -162.907 where: short stacking energy: -76.320 Base-Backbone interact. energy: 0.248 local terms energy: -79.044243 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -14.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -222.317829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.317829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.317829 (E_RNA) where: Base-Base interactions energy: -137.147 where: short stacking energy: -76.819 Base-Backbone interact. energy: -0.132 local terms energy: -85.038693 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -20.354 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: 27 Temperature: 1.150000 Total energy: -208.472053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.472053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.472053 (E_RNA) where: Base-Base interactions energy: -114.116 where: short stacking energy: -62.035 Base-Backbone interact. energy: -0.119 local terms energy: -94.236641 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -204.891986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.891986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.891986 (E_RNA) where: Base-Base interactions energy: -130.171 where: short stacking energy: -57.020 Base-Backbone interact. energy: 2.283 local terms energy: -77.004167 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -187.618564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.618564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.618564 (E_RNA) where: Base-Base interactions energy: -108.504 where: short stacking energy: -48.890 Base-Backbone interact. energy: -0.124 local terms energy: -78.991481 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -107.040540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.040540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.040540 (E_RNA) where: Base-Base interactions energy: -48.220 where: short stacking energy: -34.575 Base-Backbone interact. energy: -0.433 local terms energy: -58.387373 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -94.491176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.491176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.491176 (E_RNA) where: Base-Base interactions energy: -39.639 where: short stacking energy: -39.639 Base-Backbone interact. energy: -0.195 local terms energy: -54.657067 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -0.783 tors. eta vs tors. theta energy: -4.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -348.421097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.421097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.421097 (E_RNA) where: Base-Base interactions energy: -251.029 where: short stacking energy: -96.275 Base-Backbone interact. energy: -0.127 local terms energy: -97.265400 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -296.404029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.404029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.404029 (E_RNA) where: Base-Base interactions energy: -196.978 where: short stacking energy: -93.948 Base-Backbone interact. energy: -1.045 local terms energy: -98.380902 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -271.531577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.531577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.531577 (E_RNA) where: Base-Base interactions energy: -184.773 where: short stacking energy: -77.797 Base-Backbone interact. energy: -0.107 local terms energy: -86.651386 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -19.182 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -245.622460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.622460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.622460 (E_RNA) where: Base-Base interactions energy: -153.846 where: short stacking energy: -69.342 Base-Backbone interact. energy: -0.049 local terms energy: -91.728024 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -220.781459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.781459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.781459 (E_RNA) where: Base-Base interactions energy: -142.109 where: short stacking energy: -68.618 Base-Backbone interact. energy: -0.127 local terms energy: -78.544829 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -205.675661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.675661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.675661 (E_RNA) where: Base-Base interactions energy: -133.056 where: short stacking energy: -70.865 Base-Backbone interact. energy: -0.671 local terms energy: -71.948751 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -11.925 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: 5 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -192.954027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.954027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.954027 (E_RNA) where: Base-Base interactions energy: -114.433 where: short stacking energy: -62.318 Base-Backbone interact. energy: -0.166 local terms energy: -78.354844 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -4.927 tors. eta vs tors. theta energy: -20.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -203.186942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.186942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.186942 (E_RNA) where: Base-Base interactions energy: -124.828 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.185 local terms energy: -78.173690 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -104.347479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.347479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.347479 (E_RNA) where: Base-Base interactions energy: -43.378 where: short stacking energy: -29.291 Base-Backbone interact. energy: -0.457 local terms energy: -60.512594 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -5.776 tors. eta vs tors. theta energy: 1.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -104.689142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.689142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.689142 (E_RNA) where: Base-Base interactions energy: -38.560 where: short stacking energy: -36.055 Base-Backbone interact. energy: 1.185 local terms energy: -67.314307 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -5.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -346.891159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.891159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.891159 (E_RNA) where: Base-Base interactions energy: -247.549 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.048 local terms energy: -99.294059 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -24.642 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: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -293.260852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.260852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.260852 (E_RNA) where: Base-Base interactions energy: -189.253 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.067 local terms energy: -103.940126 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -287.623262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.623262 (E_RNA) where: Base-Base interactions energy: -199.572 where: short stacking energy: -87.271 Base-Backbone interact. energy: 0.281 local terms energy: -88.332205 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -21.707 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: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -232.280974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.280974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.280974 (E_RNA) where: Base-Base interactions energy: -148.320 where: short stacking energy: -64.528 Base-Backbone interact. energy: -0.030 local terms energy: -83.930307 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -15.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -201.292819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.292819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.292819 (E_RNA) where: Base-Base interactions energy: -118.163 where: short stacking energy: -57.180 Base-Backbone interact. energy: -0.080 local terms energy: -83.049298 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -13.915 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: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -237.961691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.961691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.961691 (E_RNA) where: Base-Base interactions energy: -158.845 where: short stacking energy: -76.002 Base-Backbone interact. energy: 0.832 local terms energy: -79.948252 where: bonds (distance) C4'-P energy: -10.202 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -198.495068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.495068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.495068 (E_RNA) where: Base-Base interactions energy: -119.486 where: short stacking energy: -59.250 Base-Backbone interact. energy: -0.270 local terms energy: -78.739388 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -180.847480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.847480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.847480 (E_RNA) where: Base-Base interactions energy: -115.598 where: short stacking energy: -38.299 Base-Backbone interact. energy: 0.550 local terms energy: -65.799274 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -8.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -100.360631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.360631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.360631 (E_RNA) where: Base-Base interactions energy: -34.481 where: short stacking energy: -27.469 Base-Backbone interact. energy: -0.233 local terms energy: -65.647287 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -9.620 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: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -102.513564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.513564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.513564 (E_RNA) where: Base-Base interactions energy: -44.104 where: short stacking energy: -42.545 Base-Backbone interact. energy: -0.092 local terms energy: -58.317388 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: 0.772 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: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -340.569125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.569125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.569125 (E_RNA) where: Base-Base interactions energy: -241.924 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.109 local terms energy: -98.535606 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -25.394 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -293.982714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.982714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.982714 (E_RNA) where: Base-Base interactions energy: -200.885 where: short stacking energy: -96.011 Base-Backbone interact. energy: -0.036 local terms energy: -93.061928 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -20.378 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -23.387 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: 30 Temperature: 1.000000 Total energy: -278.947894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.947894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.947894 (E_RNA) where: Base-Base interactions energy: -190.546 where: short stacking energy: -78.282 Base-Backbone interact. energy: -0.285 local terms energy: -88.116633 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -19.034 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: 4, replica: 6 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -243.690599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.690599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.690599 (E_RNA) where: Base-Base interactions energy: -166.278 where: short stacking energy: -71.058 Base-Backbone interact. energy: 0.560 local terms energy: -77.972902 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -8.831 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -252.508074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.508074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.508074 (E_RNA) where: Base-Base interactions energy: -173.276 where: short stacking energy: -67.325 Base-Backbone interact. energy: -1.506 local terms energy: -77.726889 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -14.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -198.000983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.000983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.000983 (E_RNA) where: Base-Base interactions energy: -118.301 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.319 local terms energy: -79.380351 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -13.330 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: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -195.801327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.801327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.801327 (E_RNA) where: Base-Base interactions energy: -126.085 where: short stacking energy: -70.749 Base-Backbone interact. energy: -0.082 local terms energy: -69.633632 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -9.518 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -15.552 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: 5 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -174.659292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.659292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.659292 (E_RNA) where: Base-Base interactions energy: -104.010 where: short stacking energy: -50.604 Base-Backbone interact. energy: 0.736 local terms energy: -71.385533 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -9.574 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: 30 Temperature: 1.300000 Total energy: -132.551501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.551501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.551501 (E_RNA) where: Base-Base interactions energy: -64.529 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.761 local terms energy: -67.261761 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -10.268 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -97.359474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.359474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.359474 (E_RNA) where: Base-Base interactions energy: -36.850 where: short stacking energy: -27.083 Base-Backbone interact. energy: -0.282 local terms energy: -60.227246 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: 4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -350.454316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.454316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.454316 (E_RNA) where: Base-Base interactions energy: -245.140 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.017 local terms energy: -105.296970 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -292.359121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.359121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.359121 (E_RNA) where: Base-Base interactions energy: -199.358 where: short stacking energy: -84.135 Base-Backbone interact. energy: -0.528 local terms energy: -92.473120 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -21.659 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: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -283.973503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.973503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.973503 (E_RNA) where: Base-Base interactions energy: -186.454 where: short stacking energy: -98.800 Base-Backbone interact. energy: -0.029 local terms energy: -97.490280 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -269.056843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.056843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.056843 (E_RNA) where: Base-Base interactions energy: -179.709 where: short stacking energy: -73.395 Base-Backbone interact. energy: -0.103 local terms energy: -89.245286 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -245.730380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.730380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.730380 (E_RNA) where: Base-Base interactions energy: -156.544 where: short stacking energy: -69.004 Base-Backbone interact. energy: -0.351 local terms energy: -88.836023 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -16.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -194.955778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.955778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.955778 (E_RNA) where: Base-Base interactions energy: -113.549 where: short stacking energy: -57.747 Base-Backbone interact. energy: -0.265 local terms energy: -81.142284 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -14.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -190.724441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.724441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.724441 (E_RNA) where: Base-Base interactions energy: -119.630 where: short stacking energy: -61.180 Base-Backbone interact. energy: -0.110 local terms energy: -70.984573 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -12.022 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: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -192.951761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.951761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.951761 (E_RNA) where: Base-Base interactions energy: -112.609 where: short stacking energy: -69.704 Base-Backbone interact. energy: -0.097 local terms energy: -80.245769 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -20.103 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: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -172.176474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.176474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.176474 (E_RNA) where: Base-Base interactions energy: -113.663 where: short stacking energy: -54.725 Base-Backbone interact. energy: -0.456 local terms energy: -58.057493 where: bonds (distance) C4'-P energy: -7.726 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -7.330 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -100.017821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.017821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.017821 (E_RNA) where: Base-Base interactions energy: -29.174 where: short stacking energy: -29.174 Base-Backbone interact. energy: -0.038 local terms energy: -70.805833 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -10.907 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: 32 Temperature: 0.900000 Total energy: -347.472698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.472698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.472698 (E_RNA) where: Base-Base interactions energy: -239.888 where: short stacking energy: -105.874 Base-Backbone interact. energy: -0.005 local terms energy: -107.579326 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -285.008576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.008576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.008576 (E_RNA) where: Base-Base interactions energy: -193.862 where: short stacking energy: -83.266 Base-Backbone interact. energy: -0.137 local terms energy: -91.009480 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -20.950 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -289.877227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.877227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.877227 (E_RNA) where: Base-Base interactions energy: -187.953 where: short stacking energy: -99.352 Base-Backbone interact. energy: -0.269 local terms energy: -101.654926 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -258.017881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.017881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.017881 (E_RNA) where: Base-Base interactions energy: -181.941 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.562 local terms energy: -75.514231 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -11.044 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -256.969518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.969518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.969518 (E_RNA) where: Base-Base interactions energy: -177.215 where: short stacking energy: -67.640 Base-Backbone interact. energy: -1.365 local terms energy: -78.389880 where: bonds (distance) C4'-P energy: -15.086 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -16.750 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -219.003582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.003582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.003582 (E_RNA) where: Base-Base interactions energy: -130.710 where: short stacking energy: -73.957 Base-Backbone interact. energy: -0.145 local terms energy: -88.148067 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -19.009 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: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -188.015134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.015134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.015134 (E_RNA) where: Base-Base interactions energy: -117.000 where: short stacking energy: -63.963 Base-Backbone interact. energy: -0.037 local terms energy: -70.978207 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -180.449365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.449365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.449365 (E_RNA) where: Base-Base interactions energy: -108.624 where: short stacking energy: -55.772 Base-Backbone interact. energy: -0.456 local terms energy: -71.369516 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -18.503 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: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -182.880578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.880578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.880578 (E_RNA) where: Base-Base interactions energy: -112.800 where: short stacking energy: -52.527 Base-Backbone interact. energy: 5.644 local terms energy: -75.725325 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.674 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: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -103.318362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.318362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.318362 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -35.819 Base-Backbone interact. energy: -0.349 local terms energy: -60.524081 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -9.333 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: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -346.934388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.934388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.934388 (E_RNA) where: Base-Base interactions energy: -238.108 where: short stacking energy: -102.982 Base-Backbone interact. energy: -0.143 local terms energy: -108.683560 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -285.070617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.070617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.070617 (E_RNA) where: Base-Base interactions energy: -182.172 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.060 local terms energy: -102.838683 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -284.668788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.668788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.668788 (E_RNA) where: Base-Base interactions energy: -200.396 where: short stacking energy: -86.829 Base-Backbone interact. energy: 0.379 local terms energy: -84.651938 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -263.826852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.826852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.826852 (E_RNA) where: Base-Base interactions energy: -178.573 where: short stacking energy: -73.726 Base-Backbone interact. energy: 1.367 local terms energy: -86.620671 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -263.871471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.871471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.871471 (E_RNA) where: Base-Base interactions energy: -185.614 where: short stacking energy: -70.269 Base-Backbone interact. energy: 0.725 local terms energy: -78.982235 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -11.322 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -198.843433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.843433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.843433 (E_RNA) where: Base-Base interactions energy: -121.169 where: short stacking energy: -57.761 Base-Backbone interact. energy: -0.091 local terms energy: -77.582972 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -15.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -183.780875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.780875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.780875 (E_RNA) where: Base-Base interactions energy: -110.535 where: short stacking energy: -50.540 Base-Backbone interact. energy: 0.352 local terms energy: -73.598117 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -188.604175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.604175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.604175 (E_RNA) where: Base-Base interactions energy: -111.214 where: short stacking energy: -56.140 Base-Backbone interact. energy: -0.066 local terms energy: -77.324058 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -198.309463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.309463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.309463 (E_RNA) where: Base-Base interactions energy: -118.744 where: short stacking energy: -65.020 Base-Backbone interact. energy: -0.107 local terms energy: -79.458988 where: bonds (distance) C4'-P energy: -8.412 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -15.701 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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -106.641910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.641910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.641910 (E_RNA) where: Base-Base interactions energy: -46.918 where: short stacking energy: -23.108 Base-Backbone interact. energy: -0.598 local terms energy: -59.125632 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -12.709 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: 0.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -342.735917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.735917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.735917 (E_RNA) where: Base-Base interactions energy: -239.876 where: short stacking energy: -107.977 Base-Backbone interact. energy: -0.599 local terms energy: -102.260586 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -287.444102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.444102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.444102 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -94.840 Base-Backbone interact. energy: -1.351 local terms energy: -100.601663 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -28.574 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: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -270.004882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.004882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.004882 (E_RNA) where: Base-Base interactions energy: -177.612 where: short stacking energy: -70.941 Base-Backbone interact. energy: -0.757 local terms energy: -91.635650 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -277.639370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.639370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.639370 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -79.923 Base-Backbone interact. energy: -0.958 local terms energy: -72.902925 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -17.784 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -263.094292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.094292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.094292 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -63.297 Base-Backbone interact. energy: -0.761 local terms energy: -78.135764 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -13.876 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: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -189.275280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.275280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.275280 (E_RNA) where: Base-Base interactions energy: -114.968 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.863 local terms energy: -73.444206 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -190.257684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.257684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.257684 (E_RNA) where: Base-Base interactions energy: -105.448 where: short stacking energy: -51.893 Base-Backbone interact. energy: -0.177 local terms energy: -84.632467 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -12.310 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: 8, replica: 5 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -195.135864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.135864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.135864 (E_RNA) where: Base-Base interactions energy: -125.182 where: short stacking energy: -58.058 Base-Backbone interact. energy: -0.713 local terms energy: -69.240548 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -179.835458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.835458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.835458 (E_RNA) where: Base-Base interactions energy: -106.214 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.447 local terms energy: -73.174462 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -8.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -110.559489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.559489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.559489 (E_RNA) where: Base-Base interactions energy: -41.807 where: short stacking energy: -41.807 Base-Backbone interact. energy: 0.004 local terms energy: -68.756300 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -349.235432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.235432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.235432 (E_RNA) where: Base-Base interactions energy: -245.284 where: short stacking energy: -102.500 Base-Backbone interact. energy: -0.609 local terms energy: -103.342545 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -15.364 tors. eta vs tors. theta energy: -30.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -297.052849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.052849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.052849 (E_RNA) where: Base-Base interactions energy: -194.906 where: short stacking energy: -98.254 Base-Backbone interact. energy: -0.016 local terms energy: -102.131275 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -291.463756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.463756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.463756 (E_RNA) where: Base-Base interactions energy: -198.472 where: short stacking energy: -87.472 Base-Backbone interact. energy: 0.218 local terms energy: -93.209839 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -269.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.420768 (E_RNA) where: Base-Base interactions energy: -185.497 where: short stacking energy: -74.212 Base-Backbone interact. energy: -0.234 local terms energy: -83.690049 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -17.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -253.690902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.690902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.690902 (E_RNA) where: Base-Base interactions energy: -173.930 where: short stacking energy: -72.322 Base-Backbone interact. energy: -0.379 local terms energy: -79.381648 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -11.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -200.659225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.659225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.659225 (E_RNA) where: Base-Base interactions energy: -117.568 where: short stacking energy: -56.823 Base-Backbone interact. energy: -1.470 local terms energy: -81.620916 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -15.646 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: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -200.244364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.244364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.244364 (E_RNA) where: Base-Base interactions energy: -113.743 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.020 local terms energy: -86.481680 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -17.494 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -206.510269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.510269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.510269 (E_RNA) where: Base-Base interactions energy: -131.257 where: short stacking energy: -63.279 Base-Backbone interact. energy: -0.587 local terms energy: -74.665801 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -14.461 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: 5 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -176.923434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.923434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.923434 (E_RNA) where: Base-Base interactions energy: -106.898 where: short stacking energy: -60.753 Base-Backbone interact. energy: -0.269 local terms energy: -69.756895 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -98.415978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.415978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.415978 (E_RNA) where: Base-Base interactions energy: -37.696 where: short stacking energy: -37.546 Base-Backbone interact. energy: -0.134 local terms energy: -60.586152 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -3.113 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: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -355.483517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.483517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.483517 (E_RNA) where: Base-Base interactions energy: -246.311 where: short stacking energy: -95.296 Base-Backbone interact. energy: -1.299 local terms energy: -107.873871 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -25.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -282.760792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.760792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.760792 (E_RNA) where: Base-Base interactions energy: -182.851 where: short stacking energy: -86.792 Base-Backbone interact. energy: -1.912 local terms energy: -97.997611 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -277.283165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.283165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.283165 (E_RNA) where: Base-Base interactions energy: -190.508 where: short stacking energy: -79.426 Base-Backbone interact. energy: -1.166 local terms energy: -85.609034 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -270.421400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.421400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.421400 (E_RNA) where: Base-Base interactions energy: -186.573 where: short stacking energy: -87.087 Base-Backbone interact. energy: -0.979 local terms energy: -82.869846 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -249.619754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.619754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.619754 (E_RNA) where: Base-Base interactions energy: -167.003 where: short stacking energy: -66.081 Base-Backbone interact. energy: -0.733 local terms energy: -81.883820 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -201.434373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.434373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.434373 (E_RNA) where: Base-Base interactions energy: -117.370 where: short stacking energy: -61.275 Base-Backbone interact. energy: -0.377 local terms energy: -83.686830 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -13.055 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: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -193.927865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.927865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.927865 (E_RNA) where: Base-Base interactions energy: -111.836 where: short stacking energy: -56.566 Base-Backbone interact. energy: -0.021 local terms energy: -82.070309 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -16.677 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: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -199.108743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.108743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.108743 (E_RNA) where: Base-Base interactions energy: -122.462 where: short stacking energy: -56.840 Base-Backbone interact. energy: -0.035 local terms energy: -76.611530 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -189.322357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.322357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.322357 (E_RNA) where: Base-Base interactions energy: -117.231 where: short stacking energy: -67.293 Base-Backbone interact. energy: -0.132 local terms energy: -71.959247 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -110.863877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.863877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.863877 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -30.715 Base-Backbone interact. energy: -0.148 local terms energy: -50.987816 where: bonds (distance) C4'-P energy: -8.346 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -13.158 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -335.515312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.515312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.515312 (E_RNA) where: Base-Base interactions energy: -244.982 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.182 local terms energy: -90.350917 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -287.911973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.911973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.911973 (E_RNA) where: Base-Base interactions energy: -193.219 where: short stacking energy: -79.947 Base-Backbone interact. energy: -0.796 local terms energy: -93.896186 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -18.566 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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -275.737454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.737454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.737454 (E_RNA) where: Base-Base interactions energy: -179.378 where: short stacking energy: -86.155 Base-Backbone interact. energy: -0.800 local terms energy: -95.559721 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -268.167729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.167729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.167729 (E_RNA) where: Base-Base interactions energy: -177.370 where: short stacking energy: -63.333 Base-Backbone interact. energy: -1.136 local terms energy: -89.661285 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -16.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -258.645345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.645345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.645345 (E_RNA) where: Base-Base interactions energy: -175.825 where: short stacking energy: -83.068 Base-Backbone interact. energy: -0.101 local terms energy: -82.719379 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -203.935327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.935327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.935327 (E_RNA) where: Base-Base interactions energy: -118.113 where: short stacking energy: -68.709 Base-Backbone interact. energy: -0.050 local terms energy: -85.772075 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -202.428229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.428229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.428229 (E_RNA) where: Base-Base interactions energy: -122.206 where: short stacking energy: -66.196 Base-Backbone interact. energy: 0.294 local terms energy: -80.516369 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -15.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -189.855117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.855117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.855117 (E_RNA) where: Base-Base interactions energy: -113.933 where: short stacking energy: -60.381 Base-Backbone interact. energy: 0.371 local terms energy: -76.293442 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -8.408 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -179.390802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.390802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.390802 (E_RNA) where: Base-Base interactions energy: -113.706 where: short stacking energy: -48.929 Base-Backbone interact. energy: 0.076 local terms energy: -65.760577 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -1.988 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: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -102.961492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.961492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.961492 (E_RNA) where: Base-Base interactions energy: -47.210 where: short stacking energy: -47.210 Base-Backbone interact. energy: -0.082 local terms energy: -55.668938 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -9.100 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: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -340.672043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.672043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.672043 (E_RNA) where: Base-Base interactions energy: -237.718 where: short stacking energy: -105.429 Base-Backbone interact. energy: -0.311 local terms energy: -102.642268 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -270.896751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.896751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.896751 (E_RNA) where: Base-Base interactions energy: -191.772 where: short stacking energy: -77.469 Base-Backbone interact. energy: 1.851 local terms energy: -80.975579 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -278.855607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.855607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.855607 (E_RNA) where: Base-Base interactions energy: -189.258 where: short stacking energy: -92.524 Base-Backbone interact. energy: -0.048 local terms energy: -89.549386 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -24.056 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: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -264.173445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.173445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.173445 (E_RNA) where: Base-Base interactions energy: -174.973 where: short stacking energy: -74.342 Base-Backbone interact. energy: -1.036 local terms energy: -88.164089 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -16.032 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: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -262.193418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.193418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.193418 (E_RNA) where: Base-Base interactions energy: -191.000 where: short stacking energy: -83.107 Base-Backbone interact. energy: -0.001 local terms energy: -71.191776 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -21.952 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: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -201.137428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.137428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.137428 (E_RNA) where: Base-Base interactions energy: -113.804 where: short stacking energy: -62.823 Base-Backbone interact. energy: -0.109 local terms energy: -87.224463 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -195.855246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.855246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.855246 (E_RNA) where: Base-Base interactions energy: -126.189 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.592 local terms energy: -69.073584 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -11.429 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -11.298 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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -180.624148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.624148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.624148 (E_RNA) where: Base-Base interactions energy: -104.203 where: short stacking energy: -51.276 Base-Backbone interact. energy: 0.864 local terms energy: -77.285444 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -179.661523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.661523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.661523 (E_RNA) where: Base-Base interactions energy: -111.082 where: short stacking energy: -52.765 Base-Backbone interact. energy: -0.106 local terms energy: -68.473518 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -133.348138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.348138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.348138 (E_RNA) where: Base-Base interactions energy: -67.395 where: short stacking energy: -39.296 Base-Backbone interact. energy: -0.284 local terms energy: -65.668981 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -6.256 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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -356.725078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.725078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.725078 (E_RNA) where: Base-Base interactions energy: -252.781 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.805 local terms energy: -103.138404 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -29.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -287.151249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.151249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.151249 (E_RNA) where: Base-Base interactions energy: -186.450 where: short stacking energy: -94.190 Base-Backbone interact. energy: -0.399 local terms energy: -100.302379 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -255.986619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.986619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.986619 (E_RNA) where: Base-Base interactions energy: -167.163 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.063 local terms energy: -88.759902 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -16.902 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: 4, replica: 2 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -270.315453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.315453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.315453 (E_RNA) where: Base-Base interactions energy: -175.686 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.534 local terms energy: -94.095305 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -233.512967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.512967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.512967 (E_RNA) where: Base-Base interactions energy: -161.340 where: short stacking energy: -62.139 Base-Backbone interact. energy: 0.929 local terms energy: -73.101428 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -11.948 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: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -234.236538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.236538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.236538 (E_RNA) where: Base-Base interactions energy: -163.466 where: short stacking energy: -80.495 Base-Backbone interact. energy: -0.147 local terms energy: -70.623119 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -18.677 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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -195.125822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.125822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.125822 (E_RNA) where: Base-Base interactions energy: -125.373 where: short stacking energy: -56.984 Base-Backbone interact. energy: 2.921 local terms energy: -72.673619 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -10.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -197.088141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.088141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.088141 (E_RNA) where: Base-Base interactions energy: -115.591 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.463 local terms energy: -81.035049 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -17.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -167.070473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.070473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.070473 (E_RNA) where: Base-Base interactions energy: -100.088 where: short stacking energy: -53.236 Base-Backbone interact. energy: -0.178 local terms energy: -66.804254 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -124.036864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.036864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.036864 (E_RNA) where: Base-Base interactions energy: -60.722 where: short stacking energy: -22.338 Base-Backbone interact. energy: -0.171 local terms energy: -63.143482 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -11.688 flat angles P-C4'-P energy: -9.371 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: 40 Temperature: 0.900000 Total energy: -358.696595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.696595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.696595 (E_RNA) where: Base-Base interactions energy: -249.276 where: short stacking energy: -114.671 Base-Backbone interact. energy: -0.091 local terms energy: -109.328986 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -31.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -285.845868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.845868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.845868 (E_RNA) where: Base-Base interactions energy: -191.004 where: short stacking energy: -97.610 Base-Backbone interact. energy: -0.322 local terms energy: -94.519864 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -25.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -270.425136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.425136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.425136 (E_RNA) where: Base-Base interactions energy: -174.345 where: short stacking energy: -73.862 Base-Backbone interact. energy: -0.182 local terms energy: -95.898487 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -21.249 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: 6 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -247.569204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.569204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.569204 (E_RNA) where: Base-Base interactions energy: -165.064 where: short stacking energy: -74.518 Base-Backbone interact. energy: -0.216 local terms energy: -82.289085 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -227.450204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.450204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.450204 (E_RNA) where: Base-Base interactions energy: -147.838 where: short stacking energy: -52.488 Base-Backbone interact. energy: -0.143 local terms energy: -79.469116 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -10.590 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: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -223.565342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.565342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.565342 (E_RNA) where: Base-Base interactions energy: -148.431 where: short stacking energy: -66.483 Base-Backbone interact. energy: -0.020 local terms energy: -75.113598 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -18.534 flat angles P-C4'-P energy: -12.558 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -191.650241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.650241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.650241 (E_RNA) where: Base-Base interactions energy: -116.788 where: short stacking energy: -58.696 Base-Backbone interact. energy: -0.321 local terms energy: -74.540813 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -11.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -193.029527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.029527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.029527 (E_RNA) where: Base-Base interactions energy: -119.347 where: short stacking energy: -59.871 Base-Backbone interact. energy: 1.572 local terms energy: -75.254613 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -11.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -195.348383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.348383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.348383 (E_RNA) where: Base-Base interactions energy: -116.817 where: short stacking energy: -58.162 Base-Backbone interact. energy: -0.279 local terms energy: -78.252668 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -91.267092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.267092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.267092 (E_RNA) where: Base-Base interactions energy: -26.966 where: short stacking energy: -26.966 Base-Backbone interact. energy: 1.894 local terms energy: -66.194793 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: 2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -351.709342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.709342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.709342 (E_RNA) where: Base-Base interactions energy: -244.907 where: short stacking energy: -108.188 Base-Backbone interact. energy: -0.194 local terms energy: -106.608046 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -294.400449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.400449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.400449 (E_RNA) where: Base-Base interactions energy: -191.767 where: short stacking energy: -103.936 Base-Backbone interact. energy: -0.391 local terms energy: -102.242288 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -23.819 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -265.860927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.860927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.860927 (E_RNA) where: Base-Base interactions energy: -171.577 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.245 local terms energy: -94.038880 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -249.216520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.216520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.216520 (E_RNA) where: Base-Base interactions energy: -160.371 where: short stacking energy: -65.580 Base-Backbone interact. energy: 1.089 local terms energy: -89.934836 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -12.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -237.279098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.279098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.279098 (E_RNA) where: Base-Base interactions energy: -163.455 where: short stacking energy: -71.075 Base-Backbone interact. energy: -0.357 local terms energy: -73.466653 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -214.205808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.205808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.205808 (E_RNA) where: Base-Base interactions energy: -145.116 where: short stacking energy: -66.180 Base-Backbone interact. energy: 0.198 local terms energy: -69.288382 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -11.878 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -203.218819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.218819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.218819 (E_RNA) where: Base-Base interactions energy: -111.672 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.439 local terms energy: -91.107509 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -14.596 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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -199.149133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.149133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.149133 (E_RNA) where: Base-Base interactions energy: -124.019 where: short stacking energy: -61.475 Base-Backbone interact. energy: 0.189 local terms energy: -75.318765 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -11.384 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -173.088762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.088762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.088762 (E_RNA) where: Base-Base interactions energy: -105.951 where: short stacking energy: -52.140 Base-Backbone interact. energy: -0.745 local terms energy: -66.392466 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -0.463 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -160.583351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.583351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.583351 (E_RNA) where: Base-Base interactions energy: -96.149 where: short stacking energy: -42.698 Base-Backbone interact. energy: -0.210 local terms energy: -64.224116 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -13.007 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: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -347.732475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.732475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732475 (E_RNA) where: Base-Base interactions energy: -245.611 where: short stacking energy: -110.371 Base-Backbone interact. energy: -0.319 local terms energy: -101.802745 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -293.002109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.002109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.002109 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.026 local terms energy: -99.447193 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -257.416896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.416896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.416896 (E_RNA) where: Base-Base interactions energy: -171.130 where: short stacking energy: -77.384 Base-Backbone interact. energy: 1.892 local terms energy: -88.179022 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -263.972563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.972563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.972563 (E_RNA) where: Base-Base interactions energy: -179.667 where: short stacking energy: -79.148 Base-Backbone interact. energy: -0.107 local terms energy: -84.198837 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -20.829 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: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -238.949060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.949060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.949060 (E_RNA) where: Base-Base interactions energy: -151.303 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.205 local terms energy: -87.440793 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -17.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -207.298926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.298926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.298926 (E_RNA) where: Base-Base interactions energy: -122.897 where: short stacking energy: -68.854 Base-Backbone interact. energy: -0.033 local terms energy: -84.369652 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -18.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -204.682872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.682872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.682872 (E_RNA) where: Base-Base interactions energy: -125.724 where: short stacking energy: -61.863 Base-Backbone interact. energy: 0.785 local terms energy: -79.743927 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -183.186584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.186584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.186584 (E_RNA) where: Base-Base interactions energy: -107.691 where: short stacking energy: -55.205 Base-Backbone interact. energy: 1.137 local terms energy: -76.633098 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -13.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -181.288727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.288727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.288727 (E_RNA) where: Base-Base interactions energy: -114.188 where: short stacking energy: -51.015 Base-Backbone interact. energy: 0.659 local terms energy: -67.759967 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -178.295866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.295866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.295866 (E_RNA) where: Base-Base interactions energy: -115.607 where: short stacking energy: -57.973 Base-Backbone interact. energy: -0.860 local terms energy: -61.828873 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -9.999 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -359.529146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.529146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.529146 (E_RNA) where: Base-Base interactions energy: -240.064 where: short stacking energy: -108.799 Base-Backbone interact. energy: -0.593 local terms energy: -118.872151 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -284.106106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.106106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.106106 (E_RNA) where: Base-Base interactions energy: -185.697 where: short stacking energy: -95.377 Base-Backbone interact. energy: -1.157 local terms energy: -97.252087 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -25.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -265.348598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.348598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.348598 (E_RNA) where: Base-Base interactions energy: -168.906 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.001 local terms energy: -96.442092 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -17.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -252.835003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.835003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.835003 (E_RNA) where: Base-Base interactions energy: -167.639 where: short stacking energy: -59.190 Base-Backbone interact. energy: 1.665 local terms energy: -86.860436 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -8.695 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: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -250.663559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.663559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.663559 (E_RNA) where: Base-Base interactions energy: -166.846 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.613 local terms energy: -83.204824 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -206.699141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.699141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.699141 (E_RNA) where: Base-Base interactions energy: -122.562 where: short stacking energy: -66.415 Base-Backbone interact. energy: 0.487 local terms energy: -84.623924 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -17.744 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: 43 Temperature: 1.200000 Total energy: -192.122843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.122843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.122843 (E_RNA) where: Base-Base interactions energy: -109.379 where: short stacking energy: -54.570 Base-Backbone interact. energy: -0.122 local terms energy: -82.621902 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -184.160779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.160779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.160779 (E_RNA) where: Base-Base interactions energy: -107.491 where: short stacking energy: -53.997 Base-Backbone interact. energy: -0.151 local terms energy: -76.518646 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -12.667 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: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -195.632138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.632138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.632138 (E_RNA) where: Base-Base interactions energy: -112.674 where: short stacking energy: -59.139 Base-Backbone interact. energy: -0.561 local terms energy: -82.397602 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -174.891321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.891321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.891321 (E_RNA) where: Base-Base interactions energy: -98.382 where: short stacking energy: -51.464 Base-Backbone interact. energy: -0.267 local terms energy: -76.241749 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -12.025 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: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -346.854717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.854717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.854717 (E_RNA) where: Base-Base interactions energy: -236.484 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.001 local terms energy: -110.370075 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -32.274 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: 1 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -293.148814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.148814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.148814 (E_RNA) where: Base-Base interactions energy: -192.560 where: short stacking energy: -96.874 Base-Backbone interact. energy: -0.017 local terms energy: -100.571695 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -264.407774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.407774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.407774 (E_RNA) where: Base-Base interactions energy: -169.749 where: short stacking energy: -74.456 Base-Backbone interact. energy: 1.122 local terms energy: -95.780600 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -17.259 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: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -267.381650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.381650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.381650 (E_RNA) where: Base-Base interactions energy: -173.356 where: short stacking energy: -66.806 Base-Backbone interact. energy: -0.172 local terms energy: -93.853035 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -20.264 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: 44 Temperature: 1.100000 Total energy: -254.643782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.643782 (E_RNA) where: Base-Base interactions energy: -172.019 where: short stacking energy: -79.465 Base-Backbone interact. energy: -0.025 local terms energy: -82.599417 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -198.595263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.595263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.595263 (E_RNA) where: Base-Base interactions energy: -117.146 where: short stacking energy: -60.108 Base-Backbone interact. energy: 0.638 local terms energy: -82.087589 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -196.989045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.989045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.989045 (E_RNA) where: Base-Base interactions energy: -108.297 where: short stacking energy: -58.863 Base-Backbone interact. energy: -0.457 local terms energy: -88.235202 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -17.084 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: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -191.600091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.600091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.600091 (E_RNA) where: Base-Base interactions energy: -110.016 where: short stacking energy: -56.019 Base-Backbone interact. energy: -0.268 local terms energy: -81.316407 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -179.127255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.127255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.127255 (E_RNA) where: Base-Base interactions energy: -102.852 where: short stacking energy: -54.560 Base-Backbone interact. energy: -0.132 local terms energy: -76.142382 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -192.406684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.406684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.406684 (E_RNA) where: Base-Base interactions energy: -124.566 where: short stacking energy: -57.724 Base-Backbone interact. energy: 1.287 local terms energy: -69.127625 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -344.794612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.794612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.794612 (E_RNA) where: Base-Base interactions energy: -241.634 where: short stacking energy: -109.652 Base-Backbone interact. energy: -0.013 local terms energy: -103.146918 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -269.070232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.070232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.070232 (E_RNA) where: Base-Base interactions energy: -176.814 where: short stacking energy: -75.583 Base-Backbone interact. energy: -0.593 local terms energy: -91.663390 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -21.611 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -17.322 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: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -287.519186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.519186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.519186 (E_RNA) where: Base-Base interactions energy: -187.172 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.169 local terms energy: -100.178412 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -271.761567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.761567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.761567 (E_RNA) where: Base-Base interactions energy: -179.516 where: short stacking energy: -80.198 Base-Backbone interact. energy: 0.020 local terms energy: -92.265268 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -258.401410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.401410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.401410 (E_RNA) where: Base-Base interactions energy: -168.358 where: short stacking energy: -71.896 Base-Backbone interact. energy: -0.506 local terms energy: -89.537086 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -217.040905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.040905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.040905 (E_RNA) where: Base-Base interactions energy: -130.735 where: short stacking energy: -71.161 Base-Backbone interact. energy: -0.017 local terms energy: -86.288663 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -195.740898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.740898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.740898 (E_RNA) where: Base-Base interactions energy: -118.931 where: short stacking energy: -70.221 Base-Backbone interact. energy: -0.049 local terms energy: -76.760899 where: bonds (distance) C4'-P energy: -9.779 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -189.125719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.125719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.125719 (E_RNA) where: Base-Base interactions energy: -121.892 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.275 local terms energy: -66.958720 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -11.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -180.746833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.746833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.746833 (E_RNA) where: Base-Base interactions energy: -116.017 where: short stacking energy: -53.753 Base-Backbone interact. energy: 1.501 local terms energy: -66.230882 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -5.827 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: 45 Temperature: 1.350000 Total energy: -176.183065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.183065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.183065 (E_RNA) where: Base-Base interactions energy: -118.373 where: short stacking energy: -47.938 Base-Backbone interact. energy: 0.669 local terms energy: -58.478975 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -10.976 flat angles P-C4'-P energy: -4.651 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: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -356.004420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.004420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.004420 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -110.718 Base-Backbone interact. energy: -0.000 local terms energy: -108.900666 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -275.514074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.514074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.514074 (E_RNA) where: Base-Base interactions energy: -182.667 where: short stacking energy: -85.862 Base-Backbone interact. energy: 1.869 local terms energy: -94.716176 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -21.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -295.924390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.924390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.924390 (E_RNA) where: Base-Base interactions energy: -189.803 where: short stacking energy: -98.868 Base-Backbone interact. energy: -0.068 local terms energy: -106.052711 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -269.912880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.912880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.912880 (E_RNA) where: Base-Base interactions energy: -184.126 where: short stacking energy: -83.910 Base-Backbone interact. energy: -0.519 local terms energy: -85.267748 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -17.044 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: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -254.895528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.895528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.895528 (E_RNA) where: Base-Base interactions energy: -177.760 where: short stacking energy: -59.182 Base-Backbone interact. energy: 0.790 local terms energy: -77.925590 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -14.853 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -191.183081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.183081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.183081 (E_RNA) where: Base-Base interactions energy: -125.819 where: short stacking energy: -69.588 Base-Backbone interact. energy: -0.271 local terms energy: -65.093469 where: bonds (distance) C4'-P energy: -8.707 bonds (distance) P-C4' energy: -13.449 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -200.810189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.810189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.810189 (E_RNA) where: Base-Base interactions energy: -125.078 where: short stacking energy: -60.818 Base-Backbone interact. energy: -0.034 local terms energy: -75.698136 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -1.681 tors. eta vs tors. theta energy: -15.211 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: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -179.509119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.509119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.509119 (E_RNA) where: Base-Base interactions energy: -111.958 where: short stacking energy: -56.579 Base-Backbone interact. energy: 1.239 local terms energy: -68.790407 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -10.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -217.214986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.214986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.214986 (E_RNA) where: Base-Base interactions energy: -144.838 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.266 local terms energy: -72.110720 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -9.848 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: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -182.143339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.143339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.143339 (E_RNA) where: Base-Base interactions energy: -119.926 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.144 local terms energy: -62.072557 where: bonds (distance) C4'-P energy: -9.304 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -13.382 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -4.956 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: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -353.992044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.992044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.992044 (E_RNA) where: Base-Base interactions energy: -243.174 where: short stacking energy: -109.476 Base-Backbone interact. energy: -1.026 local terms energy: -109.792397 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -299.194680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194680 (E_RNA) where: Base-Base interactions energy: -189.513 where: short stacking energy: -100.567 Base-Backbone interact. energy: -0.024 local terms energy: -109.657723 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -275.075690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.075690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.075690 (E_RNA) where: Base-Base interactions energy: -181.322 where: short stacking energy: -70.689 Base-Backbone interact. energy: -0.310 local terms energy: -93.444501 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -17.716 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: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -260.375379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.375379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.375379 (E_RNA) where: Base-Base interactions energy: -178.301 where: short stacking energy: -84.667 Base-Backbone interact. energy: -0.254 local terms energy: -81.820785 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -260.370322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.370322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.370322 (E_RNA) where: Base-Base interactions energy: -186.928 where: short stacking energy: -67.646 Base-Backbone interact. energy: -0.003 local terms energy: -73.440040 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -9.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -202.776202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.776202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.776202 (E_RNA) where: Base-Base interactions energy: -126.776 where: short stacking energy: -68.475 Base-Backbone interact. energy: -0.047 local terms energy: -75.952852 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -187.592472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.592472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.592472 (E_RNA) where: Base-Base interactions energy: -122.897 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.465 local terms energy: -64.230549 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -256.670328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.670328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.670328 (E_RNA) where: Base-Base interactions energy: -178.890 where: short stacking energy: -88.798 Base-Backbone interact. energy: -0.095 local terms energy: -77.684678 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -10.721 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -23.516 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: 47 Temperature: 1.300000 Total energy: -195.782797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.782797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.782797 (E_RNA) where: Base-Base interactions energy: -127.021 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.478 local terms energy: -68.283029 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -9.494 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: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -171.466261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.466261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.466261 (E_RNA) where: Base-Base interactions energy: -105.381 where: short stacking energy: -48.183 Base-Backbone interact. energy: -0.640 local terms energy: -65.445225 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -357.410941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.410941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.410941 (E_RNA) where: Base-Base interactions energy: -246.232 where: short stacking energy: -110.143 Base-Backbone interact. energy: -0.087 local terms energy: -111.091887 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -302.001426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.001426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.001426 (E_RNA) where: Base-Base interactions energy: -204.726 where: short stacking energy: -104.390 Base-Backbone interact. energy: -0.554 local terms energy: -96.720845 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -267.490626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.490626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.490626 (E_RNA) where: Base-Base interactions energy: -168.165 where: short stacking energy: -66.955 Base-Backbone interact. energy: -0.920 local terms energy: -98.405535 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -264.394005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.394005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.394005 (E_RNA) where: Base-Base interactions energy: -174.615 where: short stacking energy: -78.743 Base-Backbone interact. energy: 1.649 local terms energy: -91.427983 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -17.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -257.991567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.991567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.991567 (E_RNA) where: Base-Base interactions energy: -179.079 where: short stacking energy: -78.805 Base-Backbone interact. energy: -0.032 local terms energy: -78.881139 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -200.678282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.678282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.678282 (E_RNA) where: Base-Base interactions energy: -119.314 where: short stacking energy: -65.545 Base-Backbone interact. energy: -0.474 local terms energy: -80.890206 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -241.685009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.685009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.685009 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -69.242 Base-Backbone interact. energy: -0.460 local terms energy: -88.051824 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -179.918683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.918683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.918683 (E_RNA) where: Base-Base interactions energy: -100.588 where: short stacking energy: -50.155 Base-Backbone interact. energy: -0.087 local terms energy: -79.243147 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -174.639934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.639934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.639934 (E_RNA) where: Base-Base interactions energy: -105.653 where: short stacking energy: -62.589 Base-Backbone interact. energy: -0.223 local terms energy: -68.763610 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -184.518314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.518314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.518314 (E_RNA) where: Base-Base interactions energy: -114.121 where: short stacking energy: -58.691 Base-Backbone interact. energy: -0.169 local terms energy: -70.227771 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -349.033526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.033526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.033526 (E_RNA) where: Base-Base interactions energy: -241.967 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.001 local terms energy: -107.065495 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -299.822964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.822964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.822964 (E_RNA) where: Base-Base interactions energy: -197.725 where: short stacking energy: -100.715 Base-Backbone interact. energy: -0.635 local terms energy: -101.463090 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -281.407211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.407211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.407211 (E_RNA) where: Base-Base interactions energy: -201.380 where: short stacking energy: -85.421 Base-Backbone interact. energy: -0.252 local terms energy: -79.774906 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -6.684 tors. eta vs tors. theta energy: -21.066 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: 6 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -264.171643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.171643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.171643 (E_RNA) where: Base-Base interactions energy: -175.714 where: short stacking energy: -67.128 Base-Backbone interact. energy: -0.532 local terms energy: -87.926036 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -17.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -248.733523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.733523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.733523 (E_RNA) where: Base-Base interactions energy: -160.671 where: short stacking energy: -66.330 Base-Backbone interact. energy: -0.453 local terms energy: -87.609809 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -15.471 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: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -230.006320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.006320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.006320 (E_RNA) where: Base-Base interactions energy: -149.642 where: short stacking energy: -65.373 Base-Backbone interact. energy: -0.607 local terms energy: -79.756488 where: bonds (distance) C4'-P energy: -11.150 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -13.436 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -193.550232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.550232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.550232 (E_RNA) where: Base-Base interactions energy: -115.989 where: short stacking energy: -55.315 Base-Backbone interact. energy: 0.239 local terms energy: -77.799330 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -13.073 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: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -203.483775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.483775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.483775 (E_RNA) where: Base-Base interactions energy: -145.928 where: short stacking energy: -62.910 Base-Backbone interact. energy: 0.161 local terms energy: -57.716753 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -6.876 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -179.366889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.366889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.366889 (E_RNA) where: Base-Base interactions energy: -114.064 where: short stacking energy: -49.144 Base-Backbone interact. energy: -0.127 local terms energy: -65.175559 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -170.696715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.696715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.696715 (E_RNA) where: Base-Base interactions energy: -105.656 where: short stacking energy: -54.946 Base-Backbone interact. energy: 0.700 local terms energy: -65.740542 where: bonds (distance) C4'-P energy: -9.567 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -12.343 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: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -343.658049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.658049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.658049 (E_RNA) where: Base-Base interactions energy: -243.554 where: short stacking energy: -107.022 Base-Backbone interact. energy: -1.012 local terms energy: -99.091692 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -295.188412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.188412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.188412 (E_RNA) where: Base-Base interactions energy: -188.816 where: short stacking energy: -101.735 Base-Backbone interact. energy: -0.348 local terms energy: -106.023992 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -269.720128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.720128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.720128 (E_RNA) where: Base-Base interactions energy: -182.385 where: short stacking energy: -80.268 Base-Backbone interact. energy: -0.411 local terms energy: -86.924160 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -17.483 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: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -287.185756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.185756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.185756 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -76.589 Base-Backbone interact. energy: -0.251 local terms energy: -89.512531 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -263.982738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.982738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.982738 (E_RNA) where: Base-Base interactions energy: -175.360 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.095 local terms energy: -88.526979 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -19.406 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: 50 Temperature: 1.150000 Total energy: -243.200320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.200320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.200320 (E_RNA) where: Base-Base interactions energy: -154.156 where: short stacking energy: -64.198 Base-Backbone interact. energy: 0.423 local terms energy: -89.467313 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -190.001538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.001538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.001538 (E_RNA) where: Base-Base interactions energy: -116.719 where: short stacking energy: -54.065 Base-Backbone interact. energy: 0.139 local terms energy: -73.421390 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -4.075 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: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -184.783132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.783132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.783132 (E_RNA) where: Base-Base interactions energy: -107.352 where: short stacking energy: -68.253 Base-Backbone interact. energy: 0.262 local terms energy: -77.693331 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -14.327 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -178.674580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.674580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.674580 (E_RNA) where: Base-Base interactions energy: -110.708 where: short stacking energy: -57.149 Base-Backbone interact. energy: -0.046 local terms energy: -67.920558 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -10.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -165.488990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.488990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.488990 (E_RNA) where: Base-Base interactions energy: -102.329 where: short stacking energy: -43.398 Base-Backbone interact. energy: 1.348 local terms energy: -64.508038 where: bonds (distance) C4'-P energy: -19.471 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -4.038 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -341.100946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.100946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.100946 (E_RNA) where: Base-Base interactions energy: -242.239 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.703 local terms energy: -98.159204 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -299.016335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.016335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.016335 (E_RNA) where: Base-Base interactions energy: -189.383 where: short stacking energy: -96.155 Base-Backbone interact. energy: 0.087 local terms energy: -109.720328 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -281.578099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.578099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.578099 (E_RNA) where: Base-Base interactions energy: -188.977 where: short stacking energy: -80.377 Base-Backbone interact. energy: -0.279 local terms energy: -92.322145 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -21.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -265.152062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.152062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.152062 (E_RNA) where: Base-Base interactions energy: -182.772 where: short stacking energy: -83.951 Base-Backbone interact. energy: 0.832 local terms energy: -83.212028 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -20.033 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -256.543614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.543614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.543614 (E_RNA) where: Base-Base interactions energy: -166.079 where: short stacking energy: -84.591 Base-Backbone interact. energy: 0.044 local terms energy: -90.508129 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -237.498287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.498287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.498287 (E_RNA) where: Base-Base interactions energy: -150.796 where: short stacking energy: -62.729 Base-Backbone interact. energy: -0.346 local terms energy: -86.356561 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -10.409 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: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -205.268368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.268368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.268368 (E_RNA) where: Base-Base interactions energy: -123.914 where: short stacking energy: -63.855 Base-Backbone interact. energy: -0.394 local terms energy: -80.960201 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -187.203475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.203475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.203475 (E_RNA) where: Base-Base interactions energy: -110.002 where: short stacking energy: -52.217 Base-Backbone interact. energy: -0.089 local terms energy: -77.112813 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -11.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -197.232860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.232860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.232860 (E_RNA) where: Base-Base interactions energy: -126.690 where: short stacking energy: -57.291 Base-Backbone interact. energy: 0.089 local terms energy: -70.631974 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -8.948 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: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -165.898992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.898992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.898992 (E_RNA) where: Base-Base interactions energy: -104.876 where: short stacking energy: -53.002 Base-Backbone interact. energy: 0.695 local terms energy: -61.718056 where: bonds (distance) C4'-P energy: -4.672 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -12.996 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: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -346.438984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.438984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.438984 (E_RNA) where: Base-Base interactions energy: -236.932 where: short stacking energy: -105.444 Base-Backbone interact. energy: -0.005 local terms energy: -109.501722 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -290.251299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.251299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.251299 (E_RNA) where: Base-Base interactions energy: -189.298 where: short stacking energy: -95.281 Base-Backbone interact. energy: 0.121 local terms energy: -101.074287 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -283.104120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.104120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.104120 (E_RNA) where: Base-Base interactions energy: -177.173 where: short stacking energy: -84.953 Base-Backbone interact. energy: -0.688 local terms energy: -105.242647 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -26.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -271.275831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.275831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.275831 (E_RNA) where: Base-Base interactions energy: -189.431 where: short stacking energy: -69.668 Base-Backbone interact. energy: 0.394 local terms energy: -82.239091 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -12.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -246.776230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.776230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.776230 (E_RNA) where: Base-Base interactions energy: -167.213 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.248 local terms energy: -79.314743 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -15.265 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: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -250.376503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.376503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.376503 (E_RNA) where: Base-Base interactions energy: -165.421 where: short stacking energy: -75.261 Base-Backbone interact. energy: -0.812 local terms energy: -84.142911 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -190.302404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.302404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.302404 (E_RNA) where: Base-Base interactions energy: -113.011 where: short stacking energy: -56.895 Base-Backbone interact. energy: -0.568 local terms energy: -76.723525 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -183.077348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.077348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.077348 (E_RNA) where: Base-Base interactions energy: -112.820 where: short stacking energy: -54.176 Base-Backbone interact. energy: -0.112 local terms energy: -70.145400 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.372 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: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -172.065470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.065470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.065470 (E_RNA) where: Base-Base interactions energy: -98.670 where: short stacking energy: -50.238 Base-Backbone interact. energy: -0.050 local terms energy: -73.345970 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -11.620 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: 10, replica: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -170.307694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.307694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.307694 (E_RNA) where: Base-Base interactions energy: -105.630 where: short stacking energy: -39.184 Base-Backbone interact. energy: -0.214 local terms energy: -64.463861 where: bonds (distance) C4'-P energy: -13.183 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -6.020 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -348.421588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.421588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.421588 (E_RNA) where: Base-Base interactions energy: -238.105 where: short stacking energy: -104.081 Base-Backbone interact. energy: -0.575 local terms energy: -109.741705 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -31.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -293.360694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.360694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.360694 (E_RNA) where: Base-Base interactions energy: -189.495 where: short stacking energy: -93.795 Base-Backbone interact. energy: 0.386 local terms energy: -104.251344 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -27.626 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: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -289.671704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.671704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.671704 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.142 local terms energy: -97.036020 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -27.338 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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -250.294458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.294458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.294458 (E_RNA) where: Base-Base interactions energy: -170.440 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.748 local terms energy: -79.105625 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -266.197983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.197983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.197983 (E_RNA) where: Base-Base interactions energy: -177.809 where: short stacking energy: -72.826 Base-Backbone interact. energy: -1.432 local terms energy: -86.957514 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -16.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -260.695127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.695127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.695127 (E_RNA) where: Base-Base interactions energy: -183.379 where: short stacking energy: -78.727 Base-Backbone interact. energy: -0.585 local terms energy: -76.731781 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -191.280732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.280732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.280732 (E_RNA) where: Base-Base interactions energy: -113.208 where: short stacking energy: -60.150 Base-Backbone interact. energy: -0.134 local terms energy: -77.938398 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -11.580 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: 5 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -164.427273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.427273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.427273 (E_RNA) where: Base-Base interactions energy: -96.458 where: short stacking energy: -55.004 Base-Backbone interact. energy: -0.130 local terms energy: -67.838655 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -12.394 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -176.131533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.131533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.131533 (E_RNA) where: Base-Base interactions energy: -103.679 where: short stacking energy: -48.940 Base-Backbone interact. energy: 0.546 local terms energy: -72.998462 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -15.811 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: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -168.396441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.396441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.396441 (E_RNA) where: Base-Base interactions energy: -95.343 where: short stacking energy: -54.171 Base-Backbone interact. energy: -0.387 local terms energy: -72.666559 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -8.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -356.732486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.732486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.732486 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -105.794 Base-Backbone interact. energy: -2.023 local terms energy: -105.902793 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -30.903 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: 1 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -285.542982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542982 (E_RNA) where: Base-Base interactions energy: -190.717 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.130 local terms energy: -94.695707 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -25.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -297.197055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.197055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.197055 (E_RNA) where: Base-Base interactions energy: -189.014 where: short stacking energy: -95.661 Base-Backbone interact. energy: -1.720 local terms energy: -106.463012 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -251.978255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.978255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.978255 (E_RNA) where: Base-Base interactions energy: -166.539 where: short stacking energy: -72.906 Base-Backbone interact. energy: -0.045 local terms energy: -85.393873 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -14.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -254.136003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.136003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.136003 (E_RNA) where: Base-Base interactions energy: -171.079 where: short stacking energy: -72.416 Base-Backbone interact. energy: -0.364 local terms energy: -82.693525 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.611 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -275.059386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.059386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.059386 (E_RNA) where: Base-Base interactions energy: -178.082 where: short stacking energy: -75.215 Base-Backbone interact. energy: -1.130 local terms energy: -95.846760 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -214.924615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.924615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.924615 (E_RNA) where: Base-Base interactions energy: -129.074 where: short stacking energy: -70.239 Base-Backbone interact. energy: -0.140 local terms energy: -85.710934 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -176.542747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.542747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.542747 (E_RNA) where: Base-Base interactions energy: -104.526 where: short stacking energy: -55.582 Base-Backbone interact. energy: -0.109 local terms energy: -71.908229 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -11.076 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -147.114940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.114940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.114940 (E_RNA) where: Base-Base interactions energy: -90.033 where: short stacking energy: -40.785 Base-Backbone interact. energy: 1.117 local terms energy: -58.199147 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: 0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -167.137051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.137051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.137051 (E_RNA) where: Base-Base interactions energy: -91.881 where: short stacking energy: -39.814 Base-Backbone interact. energy: -0.157 local terms energy: -75.098894 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -6.210 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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -347.095996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.095996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.095996 (E_RNA) where: Base-Base interactions energy: -239.961 where: short stacking energy: -108.534 Base-Backbone interact. energy: -0.435 local terms energy: -106.699821 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -29.484 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: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -292.221914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.221914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.221914 (E_RNA) where: Base-Base interactions energy: -187.672 where: short stacking energy: -91.648 Base-Backbone interact. energy: -0.300 local terms energy: -104.249681 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -292.260238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.260238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.260238 (E_RNA) where: Base-Base interactions energy: -183.358 where: short stacking energy: -93.668 Base-Backbone interact. energy: -1.618 local terms energy: -107.284695 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -27.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -254.202438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.202438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.202438 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.266 local terms energy: -86.978673 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -16.970 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: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -229.709949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.709949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.709949 (E_RNA) where: Base-Base interactions energy: -154.014 where: short stacking energy: -64.747 Base-Backbone interact. energy: -0.612 local terms energy: -75.083081 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -261.319238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.319238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.319238 (E_RNA) where: Base-Base interactions energy: -171.932 where: short stacking energy: -71.667 Base-Backbone interact. energy: 0.350 local terms energy: -89.737708 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -20.220 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: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -184.927092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.927092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.927092 (E_RNA) where: Base-Base interactions energy: -111.126 where: short stacking energy: -47.239 Base-Backbone interact. energy: -0.059 local terms energy: -73.742324 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -11.576 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: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -177.396876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.396876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.396876 (E_RNA) where: Base-Base interactions energy: -96.360 where: short stacking energy: -48.066 Base-Backbone interact. energy: -0.139 local terms energy: -80.897546 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -12.401 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -120.658583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.658583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.658583 (E_RNA) where: Base-Base interactions energy: -40.990 where: short stacking energy: -41.290 Base-Backbone interact. energy: -0.248 local terms energy: -79.421236 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -16.951 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -10.937 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: 10, replica: 4 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -175.374563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.374563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.374563 (E_RNA) where: Base-Base interactions energy: -106.068 where: short stacking energy: -54.956 Base-Backbone interact. energy: -0.090 local terms energy: -69.216728 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -13.053 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: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -351.545795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.545795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.545795 (E_RNA) where: Base-Base interactions energy: -245.863 where: short stacking energy: -97.664 Base-Backbone interact. energy: -0.617 local terms energy: -105.066460 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -300.433490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.433490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.433490 (E_RNA) where: Base-Base interactions energy: -194.977 where: short stacking energy: -104.848 Base-Backbone interact. energy: -0.240 local terms energy: -105.216417 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -275.631804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.631804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.631804 (E_RNA) where: Base-Base interactions energy: -177.265 where: short stacking energy: -85.217 Base-Backbone interact. energy: 0.695 local terms energy: -99.061647 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -22.331 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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -254.623632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.623632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.623632 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -69.586 Base-Backbone interact. energy: -1.374 local terms energy: -82.384385 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -13.033 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -275.823469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.823469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.823469 (E_RNA) where: Base-Base interactions energy: -190.770 where: short stacking energy: -77.541 Base-Backbone interact. energy: -0.618 local terms energy: -84.435316 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -244.074385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.074385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.074385 (E_RNA) where: Base-Base interactions energy: -163.543 where: short stacking energy: -69.112 Base-Backbone interact. energy: -0.944 local terms energy: -79.588006 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -13.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -202.257793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.257793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.257793 (E_RNA) where: Base-Base interactions energy: -120.337 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.021 local terms energy: -81.900201 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -188.842854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.842854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.842854 (E_RNA) where: Base-Base interactions energy: -115.498 where: short stacking energy: -58.274 Base-Backbone interact. energy: -0.129 local terms energy: -73.215249 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -14.073 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -187.171019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.171019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.171019 (E_RNA) where: Base-Base interactions energy: -109.829 where: short stacking energy: -50.657 Base-Backbone interact. energy: -0.377 local terms energy: -76.965419 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -9.359 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: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -90.387218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.387218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.387218 (E_RNA) where: Base-Base interactions energy: -31.632 where: short stacking energy: -25.313 Base-Backbone interact. energy: -0.948 local terms energy: -57.807093 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -0.672 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: 1, replica: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -351.111109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.111109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.111109 (E_RNA) where: Base-Base interactions energy: -248.400 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.784 local terms energy: -101.926562 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.856 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -298.459129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.459129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.459129 (E_RNA) where: Base-Base interactions energy: -189.308 where: short stacking energy: -104.336 Base-Backbone interact. energy: -0.214 local terms energy: -108.937581 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -277.326920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.326920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.326920 (E_RNA) where: Base-Base interactions energy: -178.890 where: short stacking energy: -88.612 Base-Backbone interact. energy: -0.208 local terms energy: -98.229123 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -283.026414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.026414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.026414 (E_RNA) where: Base-Base interactions energy: -187.091 where: short stacking energy: -84.465 Base-Backbone interact. energy: -0.422 local terms energy: -95.513768 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -237.916959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.916959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.916959 (E_RNA) where: Base-Base interactions energy: -159.414 where: short stacking energy: -66.431 Base-Backbone interact. energy: 1.014 local terms energy: -79.517595 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -10.780 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: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -234.932650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.932650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.932650 (E_RNA) where: Base-Base interactions energy: -167.731 where: short stacking energy: -69.944 Base-Backbone interact. energy: 0.163 local terms energy: -67.364979 where: bonds (distance) C4'-P energy: -12.067 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -183.399537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.399537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.399537 (E_RNA) where: Base-Base interactions energy: -113.418 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.055 local terms energy: -69.926552 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -193.273070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.273070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.273070 (E_RNA) where: Base-Base interactions energy: -109.386 where: short stacking energy: -60.134 Base-Backbone interact. energy: -0.010 local terms energy: -83.877597 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -181.029290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.029290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.029290 (E_RNA) where: Base-Base interactions energy: -103.670 where: short stacking energy: -53.306 Base-Backbone interact. energy: 0.852 local terms energy: -78.211864 where: bonds (distance) C4'-P energy: -15.917 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -8.667 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: 7 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -106.477300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.477300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.477300 (E_RNA) where: Base-Base interactions energy: -66.485 where: short stacking energy: -34.200 Base-Backbone interact. energy: -0.379 local terms energy: -39.613236 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -8.158 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -296.290487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.290487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.290487 (E_RNA) where: Base-Base interactions energy: -189.838 where: short stacking energy: -96.394 Base-Backbone interact. energy: -0.126 local terms energy: -106.326178 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -25.308 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: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -341.243699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.243699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.243699 (E_RNA) where: Base-Base interactions energy: -238.496 where: short stacking energy: -91.814 Base-Backbone interact. energy: -0.049 local terms energy: -102.699212 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -25.650 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: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -299.856739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.856739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.856739 (E_RNA) where: Base-Base interactions energy: -202.994 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.961 local terms energy: -95.901583 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -23.740 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -263.438013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.438013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.438013 (E_RNA) where: Base-Base interactions energy: -177.047 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.385 local terms energy: -86.006085 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -22.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -251.203909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.203909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.203909 (E_RNA) where: Base-Base interactions energy: -171.188 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.250 local terms energy: -79.766482 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -13.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -247.732459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.732459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.732459 (E_RNA) where: Base-Base interactions energy: -156.302 where: short stacking energy: -66.546 Base-Backbone interact. energy: -0.115 local terms energy: -91.315509 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -14.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -183.203023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.203023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.203023 (E_RNA) where: Base-Base interactions energy: -120.088 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.093 local terms energy: -63.022090 where: bonds (distance) C4'-P energy: -8.021 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -16.386 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: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -202.971653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.971653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.971653 (E_RNA) where: Base-Base interactions energy: -113.050 where: short stacking energy: -57.205 Base-Backbone interact. energy: -0.048 local terms energy: -89.873923 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -13.188 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: 58 Temperature: 1.300000 Total energy: -187.995120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.995120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.995120 (E_RNA) where: Base-Base interactions energy: -117.945 where: short stacking energy: -65.716 Base-Backbone interact. energy: -0.001 local terms energy: -70.048749 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -101.510714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.510714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.510714 (E_RNA) where: Base-Base interactions energy: -48.930 where: short stacking energy: -38.900 Base-Backbone interact. energy: -0.200 local terms energy: -52.380095 where: bonds (distance) C4'-P energy: -11.372 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -2.904 tors. eta vs tors. theta energy: -2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -303.387187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.387187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.387187 (E_RNA) where: Base-Base interactions energy: -198.714 where: short stacking energy: -104.814 Base-Backbone interact. energy: -0.044 local terms energy: -104.629346 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -344.159584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.159584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.159584 (E_RNA) where: Base-Base interactions energy: -246.266 where: short stacking energy: -112.486 Base-Backbone interact. energy: -0.590 local terms energy: -97.303255 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -294.078651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.078651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.078651 (E_RNA) where: Base-Base interactions energy: -204.195 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.396 local terms energy: -89.487662 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -19.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -265.566951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.566951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.566951 (E_RNA) where: Base-Base interactions energy: -169.797 where: short stacking energy: -83.249 Base-Backbone interact. energy: -0.393 local terms energy: -95.377210 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -22.894 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: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -243.778245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.778245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.778245 (E_RNA) where: Base-Base interactions energy: -166.250 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.569 local terms energy: -76.959492 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -10.904 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: 59 Temperature: 1.150000 Total energy: -253.799051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.799051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.799051 (E_RNA) where: Base-Base interactions energy: -168.013 where: short stacking energy: -74.991 Base-Backbone interact. energy: -0.107 local terms energy: -85.679014 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -17.931 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: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -184.721033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.721033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.721033 (E_RNA) where: Base-Base interactions energy: -111.280 where: short stacking energy: -65.711 Base-Backbone interact. energy: 0.860 local terms energy: -74.301093 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -180.484558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.484558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.484558 (E_RNA) where: Base-Base interactions energy: -104.399 where: short stacking energy: -54.139 Base-Backbone interact. energy: -0.131 local terms energy: -75.954955 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -14.098 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: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -177.754355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.754355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.754355 (E_RNA) where: Base-Base interactions energy: -108.961 where: short stacking energy: -53.549 Base-Backbone interact. energy: -0.089 local terms energy: -68.703829 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -3.602 tors. eta vs tors. theta energy: -15.693 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: 59 Temperature: 1.350000 Total energy: -115.669413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.669413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.669413 (E_RNA) where: Base-Base interactions energy: -40.359 where: short stacking energy: -33.320 Base-Backbone interact. energy: -0.505 local terms energy: -74.804684 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -6.616 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: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -345.121428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.121428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.121428 (E_RNA) where: Base-Base interactions energy: -237.156 where: short stacking energy: -105.621 Base-Backbone interact. energy: -0.786 local terms energy: -107.179823 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -29.660 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: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -297.753190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.753190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.753190 (E_RNA) where: Base-Base interactions energy: -192.574 where: short stacking energy: -99.068 Base-Backbone interact. energy: -0.468 local terms energy: -104.711338 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -29.807 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -292.207383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.207383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.207383 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -78.607 Base-Backbone interact. energy: -2.387 local terms energy: -90.027849 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -24.064 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: 60 Temperature: 1.050000 Total energy: -286.853689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.853689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.853689 (E_RNA) where: Base-Base interactions energy: -191.463 where: short stacking energy: -90.319 Base-Backbone interact. energy: -0.676 local terms energy: -94.714627 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -263.246134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.246134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.246134 (E_RNA) where: Base-Base interactions energy: -177.903 where: short stacking energy: -68.210 Base-Backbone interact. energy: 0.130 local terms energy: -85.473586 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -238.902861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.902861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.902861 (E_RNA) where: Base-Base interactions energy: -174.963 where: short stacking energy: -60.530 Base-Backbone interact. energy: 0.184 local terms energy: -64.123438 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -196.630334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.630334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630334 (E_RNA) where: Base-Base interactions energy: -121.123 where: short stacking energy: -65.322 Base-Backbone interact. energy: 0.214 local terms energy: -75.720969 where: bonds (distance) C4'-P energy: -9.962 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -175.923146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.923146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.923146 (E_RNA) where: Base-Base interactions energy: -103.842 where: short stacking energy: -50.449 Base-Backbone interact. energy: -0.164 local terms energy: -71.916908 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -172.542360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.542360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.542360 (E_RNA) where: Base-Base interactions energy: -102.834 where: short stacking energy: -43.451 Base-Backbone interact. energy: -0.546 local terms energy: -69.162281 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -146.206764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.206764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.206764 (E_RNA) where: Base-Base interactions energy: -86.492 where: short stacking energy: -45.956 Base-Backbone interact. energy: -0.469 local terms energy: -59.245059 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -7.848 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: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -346.019827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.019827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.019827 (E_RNA) where: Base-Base interactions energy: -237.956 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.118 local terms energy: -107.945481 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -298.389733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.389733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.389733 (E_RNA) where: Base-Base interactions energy: -192.640 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.287 local terms energy: -105.462567 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -291.532856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.532856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.532856 (E_RNA) where: Base-Base interactions energy: -198.524 where: short stacking energy: -83.416 Base-Backbone interact. energy: -0.389 local terms energy: -92.619887 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -22.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -270.246668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.246668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.246668 (E_RNA) where: Base-Base interactions energy: -184.868 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.700 local terms energy: -84.678068 where: bonds (distance) C4'-P energy: -12.383 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -21.433 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: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -265.506561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.506561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.506561 (E_RNA) where: Base-Base interactions energy: -174.184 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.053 local terms energy: -91.270119 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -241.403636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.403636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.403636 (E_RNA) where: Base-Base interactions energy: -163.986 where: short stacking energy: -62.068 Base-Backbone interact. energy: -1.158 local terms energy: -76.259461 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -12.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -196.486618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.486618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.486618 (E_RNA) where: Base-Base interactions energy: -110.609 where: short stacking energy: -59.518 Base-Backbone interact. energy: 0.781 local terms energy: -86.658320 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -15.344 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: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -191.282819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.282819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.282819 (E_RNA) where: Base-Base interactions energy: -112.653 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.760 local terms energy: -77.869889 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -13.137 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: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -176.143854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.143854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.143854 (E_RNA) where: Base-Base interactions energy: -108.381 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.081 local terms energy: -67.682256 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -11.265 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -10.438 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: 7 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -194.971607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.971607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.971607 (E_RNA) where: Base-Base interactions energy: -114.715 where: short stacking energy: -56.087 Base-Backbone interact. energy: -0.003 local terms energy: -80.253269 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -14.241 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: 1, replica: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -341.145116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145116 (E_RNA) where: Base-Base interactions energy: -240.583 where: short stacking energy: -98.629 Base-Backbone interact. energy: -1.191 local terms energy: -99.371967 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -28.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -292.771185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.771185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.771185 (E_RNA) where: Base-Base interactions energy: -193.033 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.516 local terms energy: -99.222211 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -28.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -292.925904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.925904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.925904 (E_RNA) where: Base-Base interactions energy: -190.562 where: short stacking energy: -82.748 Base-Backbone interact. energy: -2.414 local terms energy: -99.949894 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -248.538559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.538559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.538559 (E_RNA) where: Base-Base interactions energy: -159.409 where: short stacking energy: -65.124 Base-Backbone interact. energy: -0.804 local terms energy: -88.325410 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -280.222632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.222632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.222632 (E_RNA) where: Base-Base interactions energy: -182.656 where: short stacking energy: -90.774 Base-Backbone interact. energy: -0.101 local terms energy: -97.465305 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -229.281083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.281083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.281083 (E_RNA) where: Base-Base interactions energy: -146.620 where: short stacking energy: -63.923 Base-Backbone interact. energy: -0.468 local terms energy: -82.193844 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -8.197 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -185.494640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.494640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.494640 (E_RNA) where: Base-Base interactions energy: -115.834 where: short stacking energy: -54.699 Base-Backbone interact. energy: -0.207 local terms energy: -69.454174 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -7.467 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: 62 Temperature: 1.250000 Total energy: -185.340014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.340014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.340014 (E_RNA) where: Base-Base interactions energy: -109.975 where: short stacking energy: -58.050 Base-Backbone interact. energy: 0.399 local terms energy: -75.764048 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -214.326577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.326577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.326577 (E_RNA) where: Base-Base interactions energy: -140.581 where: short stacking energy: -57.264 Base-Backbone interact. energy: 0.066 local terms energy: -73.810666 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -9.809 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -168.031974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.031974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.031974 (E_RNA) where: Base-Base interactions energy: -107.857 where: short stacking energy: -48.045 Base-Backbone interact. energy: -0.045 local terms energy: -60.130559 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -6.480 tors. eta vs tors. theta energy: -8.999 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: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -348.593500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.593500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.593500 (E_RNA) where: Base-Base interactions energy: -242.028 where: short stacking energy: -109.788 Base-Backbone interact. energy: -0.001 local terms energy: -106.564383 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -302.215014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.215014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.215014 (E_RNA) where: Base-Base interactions energy: -201.153 where: short stacking energy: -103.095 Base-Backbone interact. energy: -0.986 local terms energy: -100.076178 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -291.547854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.547854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.547854 (E_RNA) where: Base-Base interactions energy: -201.211 where: short stacking energy: -86.985 Base-Backbone interact. energy: -0.689 local terms energy: -89.648248 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -18.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -271.584483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.584483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.584483 (E_RNA) where: Base-Base interactions energy: -182.117 where: short stacking energy: -92.690 Base-Backbone interact. energy: -0.288 local terms energy: -89.179009 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -265.538057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.538057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.538057 (E_RNA) where: Base-Base interactions energy: -171.791 where: short stacking energy: -78.676 Base-Backbone interact. energy: 1.481 local terms energy: -95.228764 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -19.368 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -205.627891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.627891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.627891 (E_RNA) where: Base-Base interactions energy: -129.138 where: short stacking energy: -66.169 Base-Backbone interact. energy: 0.636 local terms energy: -77.126350 where: bonds (distance) C4'-P energy: -8.429 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -13.725 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: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -214.625737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.625737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.625737 (E_RNA) where: Base-Base interactions energy: -132.311 where: short stacking energy: -58.817 Base-Backbone interact. energy: -0.382 local terms energy: -81.932626 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -16.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -195.953974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.953974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.953974 (E_RNA) where: Base-Base interactions energy: -126.246 where: short stacking energy: -51.058 Base-Backbone interact. energy: 2.096 local terms energy: -71.803304 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -144.392249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.392249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.392249 (E_RNA) where: Base-Base interactions energy: -81.304 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.190 local terms energy: -62.897402 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -5.146 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: 63 Temperature: 1.350000 Total energy: -174.374049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.374049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.374049 (E_RNA) where: Base-Base interactions energy: -103.873 where: short stacking energy: -47.502 Base-Backbone interact. energy: -0.143 local terms energy: -70.358443 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -344.449337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.449337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.449337 (E_RNA) where: Base-Base interactions energy: -239.998 where: short stacking energy: -108.494 Base-Backbone interact. energy: 0.163 local terms energy: -104.613829 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -289.672661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.672661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.672661 (E_RNA) where: Base-Base interactions energy: -195.654 where: short stacking energy: -97.793 Base-Backbone interact. energy: -2.209 local terms energy: -91.809311 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -28.339 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: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -291.560201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.560201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.560201 (E_RNA) where: Base-Base interactions energy: -194.286 where: short stacking energy: -81.625 Base-Backbone interact. energy: -1.818 local terms energy: -95.456680 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -276.938511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.938511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.938511 (E_RNA) where: Base-Base interactions energy: -183.257 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.619 local terms energy: -93.063336 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -256.237726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.237726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.237726 (E_RNA) where: Base-Base interactions energy: -175.269 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.045 local terms energy: -80.922980 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -202.385586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.385586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.385586 (E_RNA) where: Base-Base interactions energy: -115.832 where: short stacking energy: -65.128 Base-Backbone interact. energy: -0.211 local terms energy: -86.341729 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -217.036486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.036486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.036486 (E_RNA) where: Base-Base interactions energy: -131.347 where: short stacking energy: -66.848 Base-Backbone interact. energy: -0.258 local terms energy: -85.431383 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -17.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -209.759007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.759007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.759007 (E_RNA) where: Base-Base interactions energy: -133.268 where: short stacking energy: -63.156 Base-Backbone interact. energy: 1.307 local terms energy: -77.797763 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -15.921 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: 64 Temperature: 1.300000 Total energy: -158.288103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.288103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.288103 (E_RNA) where: Base-Base interactions energy: -105.232 where: short stacking energy: -54.376 Base-Backbone interact. energy: 4.363 local terms energy: -57.418784 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -8.277 flat angles P-C4'-P energy: -9.665 tors. eta vs tors. theta energy: -10.275 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: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -167.617594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.617594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.617594 (E_RNA) where: Base-Base interactions energy: -102.176 where: short stacking energy: -48.302 Base-Backbone interact. energy: 1.587 local terms energy: -67.028593 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -5.829 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -345.706981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.706981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.706981 (E_RNA) where: Base-Base interactions energy: -240.174 where: short stacking energy: -99.871 Base-Backbone interact. energy: -0.635 local terms energy: -104.897789 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -295.084879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.084879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.084879 (E_RNA) where: Base-Base interactions energy: -195.573 where: short stacking energy: -86.081 Base-Backbone interact. energy: -0.470 local terms energy: -99.042085 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -24.278 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: 65 Temperature: 1.000000 Total energy: -291.201158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.201158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.201158 (E_RNA) where: Base-Base interactions energy: -187.749 where: short stacking energy: -99.363 Base-Backbone interact. energy: -0.007 local terms energy: -103.444939 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -28.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -256.832751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.832751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.832751 (E_RNA) where: Base-Base interactions energy: -174.207 where: short stacking energy: -72.233 Base-Backbone interact. energy: -0.841 local terms energy: -81.784645 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -14.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -261.982400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.982400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.982400 (E_RNA) where: Base-Base interactions energy: -170.382 where: short stacking energy: -81.987 Base-Backbone interact. energy: -0.198 local terms energy: -91.402858 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -20.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -235.683413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.683413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.683413 (E_RNA) where: Base-Base interactions energy: -149.100 where: short stacking energy: -66.368 Base-Backbone interact. energy: -0.385 local terms energy: -86.198178 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -184.004147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.004147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.004147 (E_RNA) where: Base-Base interactions energy: -110.909 where: short stacking energy: -57.700 Base-Backbone interact. energy: -0.027 local terms energy: -73.067604 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -199.645314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.645314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.645314 (E_RNA) where: Base-Base interactions energy: -133.829 where: short stacking energy: -55.428 Base-Backbone interact. energy: 0.622 local terms energy: -66.438095 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -154.706845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.706845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.706845 (E_RNA) where: Base-Base interactions energy: -90.735 where: short stacking energy: -55.356 Base-Backbone interact. energy: -0.198 local terms energy: -63.773526 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -7.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -178.928517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.928517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.928517 (E_RNA) where: Base-Base interactions energy: -102.935 where: short stacking energy: -60.559 Base-Backbone interact. energy: -0.048 local terms energy: -75.946138 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -352.101691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.101691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.101691 (E_RNA) where: Base-Base interactions energy: -247.561 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.001 local terms energy: -104.540381 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -298.728678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.728678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.728678 (E_RNA) where: Base-Base interactions energy: -202.448 where: short stacking energy: -82.218 Base-Backbone interact. energy: -1.653 local terms energy: -94.628267 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -295.145539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.145539 (E_RNA) where: Base-Base interactions energy: -188.460 where: short stacking energy: -96.075 Base-Backbone interact. energy: -0.004 local terms energy: -106.681350 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -253.390295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.390295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.390295 (E_RNA) where: Base-Base interactions energy: -163.984 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.868 local terms energy: -88.537494 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -285.802913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.802913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.802913 (E_RNA) where: Base-Base interactions energy: -206.426 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.292 local terms energy: -79.084908 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -265.165048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.165048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.165048 (E_RNA) where: Base-Base interactions energy: -173.398 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.018 local terms energy: -91.748759 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -196.253524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.253524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.253524 (E_RNA) where: Base-Base interactions energy: -121.921 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.295 local terms energy: -74.038086 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -192.497777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.497777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.497777 (E_RNA) where: Base-Base interactions energy: -108.421 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.379 local terms energy: -83.697987 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -15.958 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: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -176.465972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.465972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.465972 (E_RNA) where: Base-Base interactions energy: -94.729 where: short stacking energy: -44.770 Base-Backbone interact. energy: 0.035 local terms energy: -81.771987 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -13.879 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: 9 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -155.439326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.439326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.439326 (E_RNA) where: Base-Base interactions energy: -90.177 where: short stacking energy: -46.582 Base-Backbone interact. energy: -0.209 local terms energy: -65.052670 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -10.968 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: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -355.668198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.668198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.668198 (E_RNA) where: Base-Base interactions energy: -242.316 where: short stacking energy: -102.321 Base-Backbone interact. energy: -0.468 local terms energy: -112.884208 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -294.482049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.482049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.482049 (E_RNA) where: Base-Base interactions energy: -197.603 where: short stacking energy: -86.017 Base-Backbone interact. energy: -0.824 local terms energy: -96.054323 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -20.395 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: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -289.694575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.694575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.694575 (E_RNA) where: Base-Base interactions energy: -186.640 where: short stacking energy: -91.574 Base-Backbone interact. energy: -0.032 local terms energy: -103.022571 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -25.493 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: 7 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -326.586549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.586549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.586549 (E_RNA) where: Base-Base interactions energy: -223.992 where: short stacking energy: -96.302 Base-Backbone interact. energy: -0.002 local terms energy: -102.593025 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -247.429878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.429878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.429878 (E_RNA) where: Base-Base interactions energy: -167.963 where: short stacking energy: -70.900 Base-Backbone interact. energy: -1.455 local terms energy: -78.011842 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -12.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -270.298829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.298829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.298829 (E_RNA) where: Base-Base interactions energy: -178.413 where: short stacking energy: -86.765 Base-Backbone interact. energy: -0.018 local terms energy: -91.867847 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -24.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -181.147587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.147587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.147587 (E_RNA) where: Base-Base interactions energy: -113.053 where: short stacking energy: -63.467 Base-Backbone interact. energy: 4.610 local terms energy: -72.704367 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -12.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -189.895099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.895099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.895099 (E_RNA) where: Base-Base interactions energy: -105.189 where: short stacking energy: -50.849 Base-Backbone interact. energy: -0.046 local terms energy: -84.659728 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -17.098 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: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -184.124194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.124194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.124194 (E_RNA) where: Base-Base interactions energy: -109.228 where: short stacking energy: -39.992 Base-Backbone interact. energy: -0.341 local terms energy: -74.555064 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -173.962171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.962171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.962171 (E_RNA) where: Base-Base interactions energy: -101.177 where: short stacking energy: -51.150 Base-Backbone interact. energy: -0.704 local terms energy: -72.081070 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -10.883 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: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -348.188082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.188082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.188082 (E_RNA) where: Base-Base interactions energy: -237.753 where: short stacking energy: -102.825 Base-Backbone interact. energy: -0.042 local terms energy: -110.393038 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -17.539 tors. eta vs tors. theta energy: -32.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -291.441844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.441844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.441844 (E_RNA) where: Base-Base interactions energy: -195.055 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.199 local terms energy: -96.187635 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -21.544 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -334.371687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.371687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.371687 (E_RNA) where: Base-Base interactions energy: -231.542 where: short stacking energy: -95.281 Base-Backbone interact. energy: -0.380 local terms energy: -102.449723 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -278.383238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.383238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.383238 (E_RNA) where: Base-Base interactions energy: -182.103 where: short stacking energy: -87.039 Base-Backbone interact. energy: -1.083 local terms energy: -95.197689 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -21.705 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -272.946404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.946404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.946404 (E_RNA) where: Base-Base interactions energy: -184.626 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.149 local terms energy: -88.171662 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -5.188 tors. eta vs tors. theta energy: -23.651 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: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -246.710376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.710376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.710376 (E_RNA) where: Base-Base interactions energy: -170.244 where: short stacking energy: -60.298 Base-Backbone interact. energy: -0.188 local terms energy: -76.277692 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -15.524 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -200.759702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.759702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.759702 (E_RNA) where: Base-Base interactions energy: -123.620 where: short stacking energy: -62.662 Base-Backbone interact. energy: -0.044 local terms energy: -77.095510 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -181.385521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.385521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.385521 (E_RNA) where: Base-Base interactions energy: -111.075 where: short stacking energy: -52.141 Base-Backbone interact. energy: -0.490 local terms energy: -69.820476 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -186.254286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.254286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.254286 (E_RNA) where: Base-Base interactions energy: -112.927 where: short stacking energy: -57.271 Base-Backbone interact. energy: 0.515 local terms energy: -73.841956 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -11.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -171.082019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.082019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.082019 (E_RNA) where: Base-Base interactions energy: -110.435 where: short stacking energy: -52.946 Base-Backbone interact. energy: -0.190 local terms energy: -60.457417 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -11.139 flat angles C4'-P-C4' energy: -10.688 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -9.753 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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -352.209420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.209420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.209420 (E_RNA) where: Base-Base interactions energy: -249.628 where: short stacking energy: -92.662 Base-Backbone interact. energy: -1.105 local terms energy: -101.477014 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -30.312 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: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -346.017340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.017340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.017340 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.027 local terms energy: -104.159991 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -283.570792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.570792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.570792 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -76.542 Base-Backbone interact. energy: -2.029 local terms energy: -90.135069 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -13.802 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -277.124581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.124581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.124581 (E_RNA) where: Base-Base interactions energy: -181.465 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.492 local terms energy: -95.167170 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -278.816347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.816347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.816347 (E_RNA) where: Base-Base interactions energy: -176.534 where: short stacking energy: -89.681 Base-Backbone interact. energy: 1.463 local terms energy: -103.745528 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -28.305 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -258.469067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.469067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.469067 (E_RNA) where: Base-Base interactions energy: -180.463 where: short stacking energy: -70.704 Base-Backbone interact. energy: 0.755 local terms energy: -78.760506 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -13.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -199.020384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.020384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.020384 (E_RNA) where: Base-Base interactions energy: -119.908 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.018 local terms energy: -79.094785 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -15.869 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -11.674 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -191.842771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.842771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.842771 (E_RNA) where: Base-Base interactions energy: -127.353 where: short stacking energy: -57.422 Base-Backbone interact. energy: -0.073 local terms energy: -64.416586 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -8.227 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: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -172.381460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.381460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.381460 (E_RNA) where: Base-Base interactions energy: -117.982 where: short stacking energy: -50.712 Base-Backbone interact. energy: -0.252 local terms energy: -54.147584 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -10.027 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -1.310 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: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -171.771597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.771597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.771597 (E_RNA) where: Base-Base interactions energy: -92.941 where: short stacking energy: -44.956 Base-Backbone interact. energy: -1.419 local terms energy: -77.411701 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -11.936 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: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -349.724994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.724994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.724994 (E_RNA) where: Base-Base interactions energy: -240.320 where: short stacking energy: -108.716 Base-Backbone interact. energy: 0.236 local terms energy: -109.640894 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -345.930407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.930407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.930407 (E_RNA) where: Base-Base interactions energy: -236.705 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.561 local terms energy: -108.663916 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -29.730 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: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -287.231623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.231623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.231623 (E_RNA) where: Base-Base interactions energy: -195.017 where: short stacking energy: -90.419 Base-Backbone interact. energy: -0.336 local terms energy: -91.877728 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -286.710351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.710351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.710351 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -84.069 Base-Backbone interact. energy: -0.861 local terms energy: -90.987560 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -23.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -238.299934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.299934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.299934 (E_RNA) where: Base-Base interactions energy: -152.392 where: short stacking energy: -60.461 Base-Backbone interact. energy: -0.172 local terms energy: -85.735372 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -258.016008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.016008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.016008 (E_RNA) where: Base-Base interactions energy: -166.356 where: short stacking energy: -78.408 Base-Backbone interact. energy: -1.214 local terms energy: -90.446064 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -195.907191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.907191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.907191 (E_RNA) where: Base-Base interactions energy: -115.553 where: short stacking energy: -63.529 Base-Backbone interact. energy: 0.669 local terms energy: -81.023517 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -184.287225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.287225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.287225 (E_RNA) where: Base-Base interactions energy: -102.280 where: short stacking energy: -56.923 Base-Backbone interact. energy: 0.604 local terms energy: -82.611704 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -180.516071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.516071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.516071 (E_RNA) where: Base-Base interactions energy: -113.289 where: short stacking energy: -47.138 Base-Backbone interact. energy: -0.044 local terms energy: -67.183274 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -160.492110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.492110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.492110 (E_RNA) where: Base-Base interactions energy: -88.228 where: short stacking energy: -42.617 Base-Backbone interact. energy: 0.868 local terms energy: -73.132379 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -6.736 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: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -350.376098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.376098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.376098 (E_RNA) where: Base-Base interactions energy: -240.355 where: short stacking energy: -107.290 Base-Backbone interact. energy: -0.623 local terms energy: -109.397911 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -337.793175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.793175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.793175 (E_RNA) where: Base-Base interactions energy: -232.090 where: short stacking energy: -100.134 Base-Backbone interact. energy: -0.841 local terms energy: -104.861859 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: -29.094 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: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -293.950999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.950999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.950999 (E_RNA) where: Base-Base interactions energy: -196.488 where: short stacking energy: -81.335 Base-Backbone interact. energy: -0.484 local terms energy: -96.979043 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -24.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -250.085492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.085492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.085492 (E_RNA) where: Base-Base interactions energy: -168.578 where: short stacking energy: -69.414 Base-Backbone interact. energy: -0.253 local terms energy: -81.254886 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -13.388 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -298.109635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.109635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.109635 (E_RNA) where: Base-Base interactions energy: -202.789 where: short stacking energy: -88.537 Base-Backbone interact. energy: -0.150 local terms energy: -95.171081 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -260.117723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.117723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.117723 (E_RNA) where: Base-Base interactions energy: -173.216 where: short stacking energy: -76.224 Base-Backbone interact. energy: 0.147 local terms energy: -87.048956 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -194.373278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.373278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.373278 (E_RNA) where: Base-Base interactions energy: -115.872 where: short stacking energy: -61.164 Base-Backbone interact. energy: 0.141 local terms energy: -78.642134 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -191.859610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.859610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.859610 (E_RNA) where: Base-Base interactions energy: -120.009 where: short stacking energy: -62.620 Base-Backbone interact. energy: 0.150 local terms energy: -72.000559 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -14.082 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: 4 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -177.016060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.016060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.016060 (E_RNA) where: Base-Base interactions energy: -101.900 where: short stacking energy: -49.649 Base-Backbone interact. energy: -0.103 local terms energy: -75.012352 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -171.338195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.338195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.338195 (E_RNA) where: Base-Base interactions energy: -99.117 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.051 local terms energy: -72.170087 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -8.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -349.251211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.251211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.251211 (E_RNA) where: Base-Base interactions energy: -241.256 where: short stacking energy: -103.429 Base-Backbone interact. energy: -0.122 local terms energy: -107.872901 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.233 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -333.980358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.980358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.980358 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -96.827 Base-Backbone interact. energy: -0.030 local terms energy: -108.024557 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -288.971255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.971255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.971255 (E_RNA) where: Base-Base interactions energy: -198.306 where: short stacking energy: -83.964 Base-Backbone interact. energy: -0.092 local terms energy: -90.573360 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -21.897 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: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -262.040972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.040972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.040972 (E_RNA) where: Base-Base interactions energy: -171.328 where: short stacking energy: -71.998 Base-Backbone interact. energy: -2.205 local terms energy: -88.507468 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -16.967 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: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -296.705997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.705997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.705997 (E_RNA) where: Base-Base interactions energy: -201.977 where: short stacking energy: -79.785 Base-Backbone interact. energy: -1.142 local terms energy: -93.586600 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -275.413980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.413980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.413980 (E_RNA) where: Base-Base interactions energy: -184.979 where: short stacking energy: -89.126 Base-Backbone interact. energy: 1.704 local terms energy: -92.139533 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -22.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -209.794095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.794095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.794095 (E_RNA) where: Base-Base interactions energy: -128.661 where: short stacking energy: -51.352 Base-Backbone interact. energy: -0.142 local terms energy: -80.990532 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -14.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -189.279672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.279672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.279672 (E_RNA) where: Base-Base interactions energy: -114.724 where: short stacking energy: -60.013 Base-Backbone interact. energy: 0.017 local terms energy: -74.573325 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -13.690 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: 72 Temperature: 1.300000 Total energy: -187.567659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.567659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.567659 (E_RNA) where: Base-Base interactions energy: -119.091 where: short stacking energy: -63.099 Base-Backbone interact. energy: 3.388 local terms energy: -71.864048 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -171.627969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.627969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.627969 (E_RNA) where: Base-Base interactions energy: -105.475 where: short stacking energy: -54.056 Base-Backbone interact. energy: -0.277 local terms energy: -65.875408 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -344.143449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.143449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.143449 (E_RNA) where: Base-Base interactions energy: -239.751 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.288 local terms energy: -104.103837 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -342.725669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.725669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.725669 (E_RNA) where: Base-Base interactions energy: -235.698 where: short stacking energy: -100.644 Base-Backbone interact. energy: -0.812 local terms energy: -106.214833 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -285.228105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.228105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.228105 (E_RNA) where: Base-Base interactions energy: -191.299 where: short stacking energy: -100.591 Base-Backbone interact. energy: -0.181 local terms energy: -93.748818 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -307.980507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.980507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.980507 (E_RNA) where: Base-Base interactions energy: -210.841 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.476 local terms energy: -96.663030 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -268.287222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.287222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.287222 (E_RNA) where: Base-Base interactions energy: -186.031 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.317 local terms energy: -81.938776 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -16.273 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: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -216.513741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.513741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.513741 (E_RNA) where: Base-Base interactions energy: -133.600 where: short stacking energy: -50.657 Base-Backbone interact. energy: -0.328 local terms energy: -82.585234 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -10.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -245.661984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661984 (E_RNA) where: Base-Base interactions energy: -164.637 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.481 local terms energy: -80.543995 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -177.811026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.811026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.811026 (E_RNA) where: Base-Base interactions energy: -103.997 where: short stacking energy: -51.175 Base-Backbone interact. energy: -0.060 local terms energy: -73.754107 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -6.798 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -172.038291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.038291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.038291 (E_RNA) where: Base-Base interactions energy: -102.798 where: short stacking energy: -49.275 Base-Backbone interact. energy: -0.689 local terms energy: -68.551479 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -7.275 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -182.772786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.772786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.772786 (E_RNA) where: Base-Base interactions energy: -107.276 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.024 local terms energy: -75.473204 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -346.566529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.566529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.566529 (E_RNA) where: Base-Base interactions energy: -236.323 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.010 local terms energy: -110.233391 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -29.895 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: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -343.066310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.066310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.066310 (E_RNA) where: Base-Base interactions energy: -235.136 where: short stacking energy: -96.983 Base-Backbone interact. energy: -0.609 local terms energy: -107.321498 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -300.913423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.913423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.913423 (E_RNA) where: Base-Base interactions energy: -207.504 where: short stacking energy: -97.379 Base-Backbone interact. energy: 0.278 local terms energy: -93.687326 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -283.573434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.573434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.573434 (E_RNA) where: Base-Base interactions energy: -192.470 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.565 local terms energy: -90.539268 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -26.007 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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -236.611627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.611627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.611627 (E_RNA) where: Base-Base interactions energy: -151.938 where: short stacking energy: -59.807 Base-Backbone interact. energy: -0.128 local terms energy: -84.545489 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -8.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -242.519162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.519162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.519162 (E_RNA) where: Base-Base interactions energy: -171.889 where: short stacking energy: -75.232 Base-Backbone interact. energy: -0.351 local terms energy: -70.279973 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -189.307134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.307134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.307134 (E_RNA) where: Base-Base interactions energy: -108.210 where: short stacking energy: -53.960 Base-Backbone interact. energy: 0.858 local terms energy: -81.955475 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -8.639 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: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -242.798679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.798679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.798679 (E_RNA) where: Base-Base interactions energy: -170.133 where: short stacking energy: -80.463 Base-Backbone interact. energy: 2.414 local terms energy: -75.079583 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -2.941 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -190.377249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.377249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.377249 (E_RNA) where: Base-Base interactions energy: -119.744 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.230 local terms energy: -70.402341 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -171.571750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.571750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.571750 (E_RNA) where: Base-Base interactions energy: -101.440 where: short stacking energy: -41.353 Base-Backbone interact. energy: -0.705 local terms energy: -69.426550 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -10.278 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: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -344.410041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.410041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.410041 (E_RNA) where: Base-Base interactions energy: -236.989 where: short stacking energy: -100.944 Base-Backbone interact. energy: -0.487 local terms energy: -106.934637 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -346.080939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.080939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.080939 (E_RNA) where: Base-Base interactions energy: -240.033 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.000 local terms energy: -106.048011 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -30.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -309.554896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.554896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.554896 (E_RNA) where: Base-Base interactions energy: -214.246 where: short stacking energy: -97.726 Base-Backbone interact. energy: -0.034 local terms energy: -95.274457 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -252.537398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.537398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.537398 (E_RNA) where: Base-Base interactions energy: -173.032 where: short stacking energy: -72.642 Base-Backbone interact. energy: 0.411 local terms energy: -79.916548 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -280.049565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.049565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.049565 (E_RNA) where: Base-Base interactions energy: -184.553 where: short stacking energy: -96.747 Base-Backbone interact. energy: -0.288 local terms energy: -95.209185 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -18.930 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -251.974286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.974286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.974286 (E_RNA) where: Base-Base interactions energy: -161.897 where: short stacking energy: -72.497 Base-Backbone interact. energy: -0.148 local terms energy: -89.929658 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -210.796709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.796709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.796709 (E_RNA) where: Base-Base interactions energy: -131.280 where: short stacking energy: -76.190 Base-Backbone interact. energy: 0.221 local terms energy: -79.737129 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -18.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -242.712172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.712172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.712172 (E_RNA) where: Base-Base interactions energy: -151.929 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.029 local terms energy: -90.754787 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -17.443 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: 75 Temperature: 1.300000 Total energy: -184.133079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.133079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.133079 (E_RNA) where: Base-Base interactions energy: -111.612 where: short stacking energy: -53.712 Base-Backbone interact. energy: -0.119 local terms energy: -72.402419 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -13.906 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: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -164.733958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.733958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.733958 (E_RNA) where: Base-Base interactions energy: -100.140 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.389 local terms energy: -64.205224 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -5.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -348.350175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.350175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.350175 (E_RNA) where: Base-Base interactions energy: -237.806 where: short stacking energy: -101.808 Base-Backbone interact. energy: -0.007 local terms energy: -110.536672 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -33.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -347.129805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.129805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.129805 (E_RNA) where: Base-Base interactions energy: -242.592 where: short stacking energy: -102.657 Base-Backbone interact. energy: -0.005 local terms energy: -104.533027 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.254 tors. eta vs tors. theta energy: -31.619 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: 76 Temperature: 1.000000 Total energy: -262.472259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.472259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.472259 (E_RNA) where: Base-Base interactions energy: -171.440 where: short stacking energy: -77.299 Base-Backbone interact. energy: -0.009 local terms energy: -91.023005 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -15.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -295.217575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.217575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.217575 (E_RNA) where: Base-Base interactions energy: -193.719 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.110 local terms energy: -101.387970 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -28.099 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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -256.756510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.756510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.756510 (E_RNA) where: Base-Base interactions energy: -168.675 where: short stacking energy: -73.299 Base-Backbone interact. energy: -0.034 local terms energy: -88.047501 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -19.454 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -19.131 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -263.167817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.167817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.167817 (E_RNA) where: Base-Base interactions energy: -171.893 where: short stacking energy: -80.818 Base-Backbone interact. energy: -0.093 local terms energy: -91.182464 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -19.750 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: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -243.310662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.310662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.310662 (E_RNA) where: Base-Base interactions energy: -165.859 where: short stacking energy: -82.005 Base-Backbone interact. energy: -0.049 local terms energy: -77.402946 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -17.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -187.037786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.037786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.037786 (E_RNA) where: Base-Base interactions energy: -112.903 where: short stacking energy: -55.017 Base-Backbone interact. energy: 0.934 local terms energy: -75.068751 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -184.035926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.035926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.035926 (E_RNA) where: Base-Base interactions energy: -104.320 where: short stacking energy: -53.306 Base-Backbone interact. energy: -0.106 local terms energy: -79.609992 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -14.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -180.709000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.709000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.709000 (E_RNA) where: Base-Base interactions energy: -109.132 where: short stacking energy: -61.668 Base-Backbone interact. energy: -0.179 local terms energy: -71.398525 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -349.066105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.066105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.066105 (E_RNA) where: Base-Base interactions energy: -240.730 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.008 local terms energy: -108.327944 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -336.872824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.872824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.872824 (E_RNA) where: Base-Base interactions energy: -245.397 where: short stacking energy: -95.751 Base-Backbone interact. energy: -0.035 local terms energy: -91.441456 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -25.314 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: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -255.376354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.376354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.376354 (E_RNA) where: Base-Base interactions energy: -169.156 where: short stacking energy: -75.790 Base-Backbone interact. energy: 0.034 local terms energy: -86.254392 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -256.377663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.377663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.377663 (E_RNA) where: Base-Base interactions energy: -166.304 where: short stacking energy: -70.547 Base-Backbone interact. energy: -0.112 local terms energy: -89.961588 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -280.550727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.550727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.550727 (E_RNA) where: Base-Base interactions energy: -196.073 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.268 local terms energy: -84.209219 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -280.049836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.049836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.049836 (E_RNA) where: Base-Base interactions energy: -189.037 where: short stacking energy: -83.524 Base-Backbone interact. energy: -0.554 local terms energy: -90.459143 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -261.120173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.120173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.120173 (E_RNA) where: Base-Base interactions energy: -170.693 where: short stacking energy: -85.711 Base-Backbone interact. energy: -0.078 local terms energy: -90.349052 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -197.716966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.716966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.716966 (E_RNA) where: Base-Base interactions energy: -116.288 where: short stacking energy: -45.803 Base-Backbone interact. energy: -0.222 local terms energy: -81.206656 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -175.073148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.073148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.073148 (E_RNA) where: Base-Base interactions energy: -107.140 where: short stacking energy: -56.328 Base-Backbone interact. energy: 0.933 local terms energy: -68.866717 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -165.132314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.132314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.132314 (E_RNA) where: Base-Base interactions energy: -97.954 where: short stacking energy: -44.076 Base-Backbone interact. energy: -0.918 local terms energy: -66.260769 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -7.727 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: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -342.697639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.697639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.697639 (E_RNA) where: Base-Base interactions energy: -237.615 where: short stacking energy: -100.622 Base-Backbone interact. energy: -0.153 local terms energy: -104.929907 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -344.283099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.283099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.283099 (E_RNA) where: Base-Base interactions energy: -238.305 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.044 local terms energy: -105.934934 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -250.689646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.689646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.689646 (E_RNA) where: Base-Base interactions energy: -161.722 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.121 local terms energy: -88.846521 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -16.048 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: 78 Temperature: 1.050000 Total energy: -246.546939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.546939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.546939 (E_RNA) where: Base-Base interactions energy: -162.141 where: short stacking energy: -68.324 Base-Backbone interact. energy: -0.358 local terms energy: -84.047808 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -19.836 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -15.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -281.331506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.331506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.331506 (E_RNA) where: Base-Base interactions energy: -183.431 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.944 local terms energy: -96.956212 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -25.058 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: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -255.900043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.900043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.900043 (E_RNA) where: Base-Base interactions energy: -164.604 where: short stacking energy: -70.123 Base-Backbone interact. energy: -0.393 local terms energy: -90.902839 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -7.413 tors. eta vs tors. theta energy: -22.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -272.628905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.628905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.628905 (E_RNA) where: Base-Base interactions energy: -181.239 where: short stacking energy: -92.133 Base-Backbone interact. energy: -0.302 local terms energy: -91.088686 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -188.172910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.172910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.172910 (E_RNA) where: Base-Base interactions energy: -116.334 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.701 local terms energy: -71.137992 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -178.464360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.464360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.464360 (E_RNA) where: Base-Base interactions energy: -101.458 where: short stacking energy: -50.720 Base-Backbone interact. energy: -0.231 local terms energy: -76.775819 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -12.912 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: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -177.967902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.967902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.967902 (E_RNA) where: Base-Base interactions energy: -103.241 where: short stacking energy: -53.473 Base-Backbone interact. energy: -0.109 local terms energy: -74.617784 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -15.030 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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -344.307591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.307591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.307591 (E_RNA) where: Base-Base interactions energy: -235.298 where: short stacking energy: -101.702 Base-Backbone interact. energy: -0.006 local terms energy: -109.003400 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -30.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -341.409997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.409997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.409997 (E_RNA) where: Base-Base interactions energy: -239.505 where: short stacking energy: -105.861 Base-Backbone interact. energy: -1.132 local terms energy: -100.773129 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -253.094674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.094674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.094674 (E_RNA) where: Base-Base interactions energy: -161.959 where: short stacking energy: -81.724 Base-Backbone interact. energy: 0.242 local terms energy: -91.377162 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -271.175687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.175687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.175687 (E_RNA) where: Base-Base interactions energy: -179.588 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.042 local terms energy: -91.546065 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -21.082 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: 6 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -260.494169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.494169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.494169 (E_RNA) where: Base-Base interactions energy: -176.739 where: short stacking energy: -79.923 Base-Backbone interact. energy: 0.353 local terms energy: -84.108909 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -260.213575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.213575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.213575 (E_RNA) where: Base-Base interactions energy: -173.262 where: short stacking energy: -83.478 Base-Backbone interact. energy: -0.353 local terms energy: -86.598031 where: bonds (distance) C4'-P energy: -9.835 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -248.522983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.522983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.522983 (E_RNA) where: Base-Base interactions energy: -158.425 where: short stacking energy: -70.819 Base-Backbone interact. energy: -0.200 local terms energy: -89.898363 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -20.666 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -186.003220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.003220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.003220 (E_RNA) where: Base-Base interactions energy: -110.949 where: short stacking energy: -62.246 Base-Backbone interact. energy: -0.088 local terms energy: -74.966520 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -10.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -173.989968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.989968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.989968 (E_RNA) where: Base-Base interactions energy: -102.672 where: short stacking energy: -52.819 Base-Backbone interact. energy: -1.213 local terms energy: -70.105413 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -10.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -178.642817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.642817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.642817 (E_RNA) where: Base-Base interactions energy: -109.995 where: short stacking energy: -56.206 Base-Backbone interact. energy: -0.115 local terms energy: -68.532359 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -13.282 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -346.487173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.487173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.487173 (E_RNA) where: Base-Base interactions energy: -238.168 where: short stacking energy: -106.111 Base-Backbone interact. energy: -0.162 local terms energy: -108.157578 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -349.525697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.525697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.525697 (E_RNA) where: Base-Base interactions energy: -246.423 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.009 local terms energy: -103.092875 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -22.471 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -285.642399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.642399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.642399 (E_RNA) where: Base-Base interactions energy: -180.858 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.551 local terms energy: -104.234057 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -265.327736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.327736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.327736 (E_RNA) where: Base-Base interactions energy: -175.517 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.161 local terms energy: -89.649970 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -272.709485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.709485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.709485 (E_RNA) where: Base-Base interactions energy: -189.809 where: short stacking energy: -90.764 Base-Backbone interact. energy: -0.029 local terms energy: -82.870972 where: bonds (distance) C4'-P energy: -11.373 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -22.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -248.782207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.782207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.782207 (E_RNA) where: Base-Base interactions energy: -178.395 where: short stacking energy: -79.030 Base-Backbone interact. energy: -0.438 local terms energy: -69.948975 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -15.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -263.895843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.895843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.895843 (E_RNA) where: Base-Base interactions energy: -177.707 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.299 local terms energy: -85.889404 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -21.679 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: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -190.988104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.988104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.988104 (E_RNA) where: Base-Base interactions energy: -113.841 where: short stacking energy: -61.147 Base-Backbone interact. energy: -0.599 local terms energy: -76.547511 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -14.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -175.304711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.304711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.304711 (E_RNA) where: Base-Base interactions energy: -105.469 where: short stacking energy: -51.348 Base-Backbone interact. energy: -0.210 local terms energy: -69.625242 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -11.672 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: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -173.536279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.536279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.536279 (E_RNA) where: Base-Base interactions energy: -103.242 where: short stacking energy: -51.787 Base-Backbone interact. energy: -0.541 local terms energy: -69.752966 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -350.034977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.034977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.034977 (E_RNA) where: Base-Base interactions energy: -242.269 where: short stacking energy: -108.443 Base-Backbone interact. energy: -0.297 local terms energy: -107.469014 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -31.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -343.221540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.221540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.221540 (E_RNA) where: Base-Base interactions energy: -247.239 where: short stacking energy: -96.392 Base-Backbone interact. energy: -0.061 local terms energy: -95.921766 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -286.631926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.631926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.631926 (E_RNA) where: Base-Base interactions energy: -184.067 where: short stacking energy: -90.918 Base-Backbone interact. energy: -0.056 local terms energy: -102.508832 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -283.713382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.713382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.713382 (E_RNA) where: Base-Base interactions energy: -181.782 where: short stacking energy: -88.899 Base-Backbone interact. energy: -0.148 local terms energy: -101.783118 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -23.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -245.900212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.900212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.900212 (E_RNA) where: Base-Base interactions energy: -156.308 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.182 local terms energy: -89.410716 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -258.642509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642509 (E_RNA) where: Base-Base interactions energy: -173.746 where: short stacking energy: -78.155 Base-Backbone interact. energy: -0.219 local terms energy: -84.677441 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -242.684643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.684643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.684643 (E_RNA) where: Base-Base interactions energy: -157.081 where: short stacking energy: -62.435 Base-Backbone interact. energy: -0.408 local terms energy: -85.195466 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -14.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -191.444959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.444959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.444959 (E_RNA) where: Base-Base interactions energy: -111.191 where: short stacking energy: -58.819 Base-Backbone interact. energy: 0.512 local terms energy: -80.766046 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -15.573 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: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -183.617176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.617176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.617176 (E_RNA) where: Base-Base interactions energy: -112.136 where: short stacking energy: -57.573 Base-Backbone interact. energy: -0.278 local terms energy: -71.202811 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -13.080 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -13.392 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: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -171.185873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.185873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.185873 (E_RNA) where: Base-Base interactions energy: -107.350 where: short stacking energy: -52.585 Base-Backbone interact. energy: -0.134 local terms energy: -63.701334 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -14.382 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: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -353.802859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.802859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.802859 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -107.361 Base-Backbone interact. energy: -0.172 local terms energy: -100.606643 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -343.139461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.139461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.139461 (E_RNA) where: Base-Base interactions energy: -238.767 where: short stacking energy: -100.557 Base-Backbone interact. energy: -0.084 local terms energy: -104.289316 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -284.262194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.262194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.262194 (E_RNA) where: Base-Base interactions energy: -187.827 where: short stacking energy: -91.206 Base-Backbone interact. energy: -0.320 local terms energy: -96.115106 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -284.694123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.694123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.694123 (E_RNA) where: Base-Base interactions energy: -186.591 where: short stacking energy: -91.117 Base-Backbone interact. energy: -0.822 local terms energy: -97.280575 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -250.488168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.488168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.488168 (E_RNA) where: Base-Base interactions energy: -169.176 where: short stacking energy: -61.136 Base-Backbone interact. energy: -0.523 local terms energy: -80.789147 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -243.295204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.295204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.295204 (E_RNA) where: Base-Base interactions energy: -166.750 where: short stacking energy: -77.747 Base-Backbone interact. energy: -0.320 local terms energy: -76.225667 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -193.027798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.027798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.027798 (E_RNA) where: Base-Base interactions energy: -112.772 where: short stacking energy: -62.064 Base-Backbone interact. energy: -0.136 local terms energy: -80.119158 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -247.373065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.373065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.373065 (E_RNA) where: Base-Base interactions energy: -165.384 where: short stacking energy: -60.882 Base-Backbone interact. energy: 0.904 local terms energy: -82.893327 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -9.970 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: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -197.004795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.004795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.004795 (E_RNA) where: Base-Base interactions energy: -121.754 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.148 local terms energy: -75.102983 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -7.049 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: 82 Temperature: 1.350000 Total energy: -165.195576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.195576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.195576 (E_RNA) where: Base-Base interactions energy: -99.090 where: short stacking energy: -43.771 Base-Backbone interact. energy: -0.999 local terms energy: -65.106770 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -4.416 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -346.431274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.431274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.431274 (E_RNA) where: Base-Base interactions energy: -240.447 where: short stacking energy: -103.171 Base-Backbone interact. energy: -0.129 local terms energy: -105.854717 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -347.460685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.460685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.460685 (E_RNA) where: Base-Base interactions energy: -242.563 where: short stacking energy: -104.623 Base-Backbone interact. energy: -0.002 local terms energy: -104.895533 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -288.015848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.015848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.015848 (E_RNA) where: Base-Base interactions energy: -188.149 where: short stacking energy: -92.278 Base-Backbone interact. energy: -0.009 local terms energy: -99.858387 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -26.754 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: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -257.000902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.000902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.000902 (E_RNA) where: Base-Base interactions energy: -170.351 where: short stacking energy: -71.249 Base-Backbone interact. energy: 0.590 local terms energy: -87.240616 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -276.887865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.887865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.887865 (E_RNA) where: Base-Base interactions energy: -173.701 where: short stacking energy: -82.991 Base-Backbone interact. energy: -0.131 local terms energy: -103.056647 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -195.439784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.439784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.439784 (E_RNA) where: Base-Base interactions energy: -130.575 where: short stacking energy: -70.193 Base-Backbone interact. energy: -0.134 local terms energy: -64.729921 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -2.844 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -230.612778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.612778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.612778 (E_RNA) where: Base-Base interactions energy: -157.918 where: short stacking energy: -71.221 Base-Backbone interact. energy: -0.298 local terms energy: -72.396668 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -189.255932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.255932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.255932 (E_RNA) where: Base-Base interactions energy: -105.996 where: short stacking energy: -58.391 Base-Backbone interact. energy: -0.124 local terms energy: -83.136528 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -235.237010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.237010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.237010 (E_RNA) where: Base-Base interactions energy: -160.685 where: short stacking energy: -64.510 Base-Backbone interact. energy: -0.343 local terms energy: -74.209336 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -10.803 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: 83 Temperature: 1.350000 Total energy: -172.257876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.257876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.257876 (E_RNA) where: Base-Base interactions energy: -107.304 where: short stacking energy: -53.571 Base-Backbone interact. energy: 0.262 local terms energy: -65.215690 where: bonds (distance) C4'-P energy: -6.299 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -350.050010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.050010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.050010 (E_RNA) where: Base-Base interactions energy: -240.454 where: short stacking energy: -108.954 Base-Backbone interact. energy: -0.574 local terms energy: -109.021376 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -345.052017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.052017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.052017 (E_RNA) where: Base-Base interactions energy: -237.211 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.670 local terms energy: -107.171119 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -301.164659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.164659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.164659 (E_RNA) where: Base-Base interactions energy: -197.023 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.234 local terms energy: -103.907895 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -30.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -273.329151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.329151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.329151 (E_RNA) where: Base-Base interactions energy: -183.309 where: short stacking energy: -78.874 Base-Backbone interact. energy: -0.066 local terms energy: -89.953929 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -266.042372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.042372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.042372 (E_RNA) where: Base-Base interactions energy: -177.034 where: short stacking energy: -92.572 Base-Backbone interact. energy: -0.452 local terms energy: -88.556708 where: bonds (distance) C4'-P energy: -12.073 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -246.905078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.905078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.905078 (E_RNA) where: Base-Base interactions energy: -165.520 where: short stacking energy: -76.812 Base-Backbone interact. energy: -1.057 local terms energy: -80.327449 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -204.949772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.949772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.949772 (E_RNA) where: Base-Base interactions energy: -127.171 where: short stacking energy: -66.458 Base-Backbone interact. energy: -0.613 local terms energy: -77.165384 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -206.661537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.661537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.661537 (E_RNA) where: Base-Base interactions energy: -135.544 where: short stacking energy: -52.624 Base-Backbone interact. energy: -0.339 local terms energy: -70.778359 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -14.002 flat angles P-C4'-P energy: -10.598 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: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -217.959230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.959230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.959230 (E_RNA) where: Base-Base interactions energy: -145.659 where: short stacking energy: -50.482 Base-Backbone interact. energy: -0.074 local terms energy: -72.225788 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -8.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -175.687389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.687389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.687389 (E_RNA) where: Base-Base interactions energy: -113.438 where: short stacking energy: -47.458 Base-Backbone interact. energy: 1.181 local terms energy: -63.430143 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -346.343398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.343398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.343398 (E_RNA) where: Base-Base interactions energy: -240.495 where: short stacking energy: -106.360 Base-Backbone interact. energy: 0.436 local terms energy: -106.284578 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -30.155 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: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -347.879360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.879360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.879360 (E_RNA) where: Base-Base interactions energy: -246.397 where: short stacking energy: -105.318 Base-Backbone interact. energy: -0.406 local terms energy: -101.076473 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -290.629029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.629029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.629029 (E_RNA) where: Base-Base interactions energy: -186.501 where: short stacking energy: -94.662 Base-Backbone interact. energy: -0.351 local terms energy: -103.777041 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -29.023 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: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -278.716119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.716119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.716119 (E_RNA) where: Base-Base interactions energy: -178.857 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.288 local terms energy: -99.570713 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -273.972248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.972248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.972248 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.490 local terms energy: -87.825033 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -252.495905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.495905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.495905 (E_RNA) where: Base-Base interactions energy: -169.546 where: short stacking energy: -69.111 Base-Backbone interact. energy: -0.095 local terms energy: -82.854857 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -9.096 tors. eta vs tors. theta energy: -20.198 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: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -188.996309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.996309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.996309 (E_RNA) where: Base-Base interactions energy: -107.954 where: short stacking energy: -51.235 Base-Backbone interact. energy: -0.130 local terms energy: -80.912549 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -190.045638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.045638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.045638 (E_RNA) where: Base-Base interactions energy: -108.789 where: short stacking energy: -61.146 Base-Backbone interact. energy: -0.202 local terms energy: -81.054893 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -15.050 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -11.464 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -189.280788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.280788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.280788 (E_RNA) where: Base-Base interactions energy: -116.819 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.344 local terms energy: -72.117026 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -164.610078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.610078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.610078 (E_RNA) where: Base-Base interactions energy: -97.185 where: short stacking energy: -40.240 Base-Backbone interact. energy: -0.447 local terms energy: -66.977948 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -343.095716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.095716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.095716 (E_RNA) where: Base-Base interactions energy: -237.108 where: short stacking energy: -103.343 Base-Backbone interact. energy: -0.238 local terms energy: -105.749383 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -28.007 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -346.400404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.400404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.400404 (E_RNA) where: Base-Base interactions energy: -247.450 where: short stacking energy: -112.731 Base-Backbone interact. energy: -0.002 local terms energy: -98.947735 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -302.786331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.786331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.786331 (E_RNA) where: Base-Base interactions energy: -196.386 where: short stacking energy: -105.930 Base-Backbone interact. energy: -0.029 local terms energy: -106.371706 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -28.925 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: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -271.752813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.752813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.752813 (E_RNA) where: Base-Base interactions energy: -173.480 where: short stacking energy: -80.618 Base-Backbone interact. energy: -1.472 local terms energy: -96.801553 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -24.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -251.727600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.727600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.727600 (E_RNA) where: Base-Base interactions energy: -173.453 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.114 local terms energy: -78.159978 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -13.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -238.411863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.411863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.411863 (E_RNA) where: Base-Base interactions energy: -156.143 where: short stacking energy: -61.550 Base-Backbone interact. energy: -0.330 local terms energy: -81.939466 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -17.454 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -15.396 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: 7, replica: 10 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -210.717511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.717511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.717511 (E_RNA) where: Base-Base interactions energy: -137.870 where: short stacking energy: -53.539 Base-Backbone interact. energy: -0.284 local terms energy: -72.563034 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -9.142 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: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -185.763376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.763376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.763376 (E_RNA) where: Base-Base interactions energy: -117.138 where: short stacking energy: -59.826 Base-Backbone interact. energy: -0.050 local terms energy: -68.575353 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -8.836 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: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -181.536563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.536563 (E_RNA) where: Base-Base interactions energy: -114.399 where: short stacking energy: -59.938 Base-Backbone interact. energy: -0.089 local terms energy: -67.048337 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -11.421 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -97.400486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.400486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.400486 (E_RNA) where: Base-Base interactions energy: -43.252 where: short stacking energy: -41.679 Base-Backbone interact. energy: -0.361 local terms energy: -53.787428 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -343.316482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.316482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.316482 (E_RNA) where: Base-Base interactions energy: -235.619 where: short stacking energy: -106.315 Base-Backbone interact. energy: -0.042 local terms energy: -107.655998 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -31.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -338.529857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.529857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.529857 (E_RNA) where: Base-Base interactions energy: -234.319 where: short stacking energy: -93.317 Base-Backbone interact. energy: -0.612 local terms energy: -103.598148 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -29.493 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: 1 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -290.810985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.810985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.810985 (E_RNA) where: Base-Base interactions energy: -194.140 where: short stacking energy: -92.249 Base-Backbone interact. energy: -0.346 local terms energy: -96.324923 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -25.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -254.283883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.283883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.283883 (E_RNA) where: Base-Base interactions energy: -164.209 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.069 local terms energy: -90.006528 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -18.242 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: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -262.111280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.111280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.111280 (E_RNA) where: Base-Base interactions energy: -176.605 where: short stacking energy: -86.868 Base-Backbone interact. energy: -0.022 local terms energy: -85.484240 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -203.967532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.967532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.967532 (E_RNA) where: Base-Base interactions energy: -116.560 where: short stacking energy: -67.637 Base-Backbone interact. energy: 0.648 local terms energy: -88.055948 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -16.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -158.925486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.925486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.925486 (E_RNA) where: Base-Base interactions energy: -90.914 where: short stacking energy: -39.552 Base-Backbone interact. energy: 0.845 local terms energy: -68.856190 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -9.315 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: 8, replica: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -188.972914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.972914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.972914 (E_RNA) where: Base-Base interactions energy: -108.671 where: short stacking energy: -58.729 Base-Backbone interact. energy: -0.105 local terms energy: -80.196866 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -175.107351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.107351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.107351 (E_RNA) where: Base-Base interactions energy: -107.278 where: short stacking energy: -51.278 Base-Backbone interact. energy: 1.318 local terms energy: -69.147258 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -11.127 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -16.980 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: 87 Temperature: 1.350000 Total energy: -99.092977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.092977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.092977 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -40.867 Base-Backbone interact. energy: -0.213 local terms energy: -56.521849 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -351.783221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.783221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.783221 (E_RNA) where: Base-Base interactions energy: -253.194 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.523 local terms energy: -98.066114 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -344.150636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.150636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.150636 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.516 local terms energy: -106.734292 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -280.626757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.626757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.626757 (E_RNA) where: Base-Base interactions energy: -180.367 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.056 local terms energy: -100.204104 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -274.916558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.916558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.916558 (E_RNA) where: Base-Base interactions energy: -183.004 where: short stacking energy: -77.276 Base-Backbone interact. energy: -0.126 local terms energy: -91.787079 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -268.221592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.221592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.221592 (E_RNA) where: Base-Base interactions energy: -170.802 where: short stacking energy: -85.688 Base-Backbone interact. energy: -1.306 local terms energy: -96.113628 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -24.268 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: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -208.519719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.519719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.519719 (E_RNA) where: Base-Base interactions energy: -135.802 where: short stacking energy: -63.079 Base-Backbone interact. energy: -0.457 local terms energy: -72.260814 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -208.707402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.707402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.707402 (E_RNA) where: Base-Base interactions energy: -138.952 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.073 local terms energy: -69.682297 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -114.942430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.942430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.942430 (E_RNA) where: Base-Base interactions energy: -54.205 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.102 local terms energy: -60.635366 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -8.495 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -170.077162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.077162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.077162 (E_RNA) where: Base-Base interactions energy: -100.583 where: short stacking energy: -49.728 Base-Backbone interact. energy: -0.403 local terms energy: -69.091504 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -6.340 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: 10, replica: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -104.599856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.599856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.599856 (E_RNA) where: Base-Base interactions energy: -36.849 where: short stacking energy: -36.263 Base-Backbone interact. energy: -0.088 local terms energy: -67.663369 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -350.015587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.015587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.015587 (E_RNA) where: Base-Base interactions energy: -242.629 where: short stacking energy: -106.809 Base-Backbone interact. energy: -0.122 local terms energy: -107.265114 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -341.888425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.888425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.888425 (E_RNA) where: Base-Base interactions energy: -233.576 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.830 local terms energy: -107.482335 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -294.281484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.281484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.281484 (E_RNA) where: Base-Base interactions energy: -193.887 where: short stacking energy: -103.346 Base-Backbone interact. energy: -0.118 local terms energy: -100.276217 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -277.328984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.328984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.328984 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -87.609 Base-Backbone interact. energy: -1.950 local terms energy: -81.810637 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -22.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -258.203703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.203703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.203703 (E_RNA) where: Base-Base interactions energy: -169.934 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.473 local terms energy: -87.797070 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -260.979341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.979341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.979341 (E_RNA) where: Base-Base interactions energy: -171.883 where: short stacking energy: -77.164 Base-Backbone interact. energy: -2.303 local terms energy: -86.793596 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -18.596 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: 10 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -197.050426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.050426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.050426 (E_RNA) where: Base-Base interactions energy: -115.748 where: short stacking energy: -61.174 Base-Backbone interact. energy: -0.067 local terms energy: -81.235228 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -13.229 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: 89 Temperature: 1.250000 Total energy: -191.531645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.531645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.531645 (E_RNA) where: Base-Base interactions energy: -125.387 where: short stacking energy: -67.843 Base-Backbone interact. energy: -0.191 local terms energy: -65.953846 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -105.831632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.831632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.831632 (E_RNA) where: Base-Base interactions energy: -41.356 where: short stacking energy: -26.767 Base-Backbone interact. energy: -0.151 local terms energy: -64.324146 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -102.866068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.866068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.866068 (E_RNA) where: Base-Base interactions energy: -49.350 where: short stacking energy: -49.350 Base-Backbone interact. energy: -0.140 local terms energy: -53.376512 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -7.720 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: 7 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -346.447762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.447762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.447762 (E_RNA) where: Base-Base interactions energy: -237.833 where: short stacking energy: -106.479 Base-Backbone interact. energy: -0.309 local terms energy: -108.306419 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -337.945913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.945913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.945913 (E_RNA) where: Base-Base interactions energy: -232.938 where: short stacking energy: -99.505 Base-Backbone interact. energy: -0.786 local terms energy: -104.222060 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -292.504366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.504366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.504366 (E_RNA) where: Base-Base interactions energy: -190.509 where: short stacking energy: -98.716 Base-Backbone interact. energy: -0.024 local terms energy: -101.971322 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -275.719365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.719365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.719365 (E_RNA) where: Base-Base interactions energy: -187.010 where: short stacking energy: -84.036 Base-Backbone interact. energy: -0.032 local terms energy: -88.677579 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -263.517847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.517847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.517847 (E_RNA) where: Base-Base interactions energy: -172.914 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.135 local terms energy: -90.469046 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -20.992 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: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -253.968089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.968089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.968089 (E_RNA) where: Base-Base interactions energy: -167.790 where: short stacking energy: -74.139 Base-Backbone interact. energy: 0.410 local terms energy: -86.587208 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -201.827280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.827280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.827280 (E_RNA) where: Base-Base interactions energy: -122.147 where: short stacking energy: -70.807 Base-Backbone interact. energy: 0.095 local terms energy: -79.775853 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -182.875951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.875951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.875951 (E_RNA) where: Base-Base interactions energy: -118.254 where: short stacking energy: -52.079 Base-Backbone interact. energy: -0.711 local terms energy: -63.911167 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -7.031 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -148.091555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.091555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.091555 (E_RNA) where: Base-Base interactions energy: -70.282 where: short stacking energy: -37.669 Base-Backbone interact. energy: -0.939 local terms energy: -76.870548 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -9.583 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: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -100.353111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.353111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.353111 (E_RNA) where: Base-Base interactions energy: -43.230 where: short stacking energy: -28.497 Base-Backbone interact. energy: 1.770 local terms energy: -58.893054 where: bonds (distance) C4'-P energy: -13.356 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -12.426 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -4.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -344.837795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.837795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.837795 (E_RNA) where: Base-Base interactions energy: -236.063 where: short stacking energy: -106.422 Base-Backbone interact. energy: -0.036 local terms energy: -108.738904 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -341.095159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.095159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.095159 (E_RNA) where: Base-Base interactions energy: -235.868 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.971 local terms energy: -104.256191 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -295.157684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.157684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.157684 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -100.978 Base-Backbone interact. energy: -0.034 local terms energy: -97.495619 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -287.882346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.882346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.882346 (E_RNA) where: Base-Base interactions energy: -191.992 where: short stacking energy: -95.940 Base-Backbone interact. energy: -0.088 local terms energy: -95.802750 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -26.877 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: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -267.687864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.687864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.687864 (E_RNA) where: Base-Base interactions energy: -172.495 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.147 local terms energy: -95.045339 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -19.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -222.773213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.773213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.773213 (E_RNA) where: Base-Base interactions energy: -145.118 where: short stacking energy: -67.316 Base-Backbone interact. energy: -0.060 local terms energy: -77.594747 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -240.676130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.676130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.676130 (E_RNA) where: Base-Base interactions energy: -156.468 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.259 local terms energy: -83.949204 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -178.505585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.505585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.505585 (E_RNA) where: Base-Base interactions energy: -106.250 where: short stacking energy: -51.855 Base-Backbone interact. energy: 0.666 local terms energy: -72.921906 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -11.025 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: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -108.904639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.904639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.904639 (E_RNA) where: Base-Base interactions energy: -41.301 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.327 local terms energy: -67.277074 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -11.472 flat angles P-C4'-P energy: -15.785 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: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -101.613631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.613631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.613631 (E_RNA) where: Base-Base interactions energy: -28.795 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.310 local terms energy: -72.508524 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -3.701 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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -355.170860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.170860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.170860 (E_RNA) where: Base-Base interactions energy: -245.780 where: short stacking energy: -106.214 Base-Backbone interact. energy: -0.001 local terms energy: -109.390781 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -342.303487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.303487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.303487 (E_RNA) where: Base-Base interactions energy: -243.059 where: short stacking energy: -106.047 Base-Backbone interact. energy: -0.426 local terms energy: -98.818536 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -27.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -285.733573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.733573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.733573 (E_RNA) where: Base-Base interactions energy: -189.266 where: short stacking energy: -93.878 Base-Backbone interact. energy: -0.129 local terms energy: -96.338026 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -27.617 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -277.210699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.210699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.210699 (E_RNA) where: Base-Base interactions energy: -182.549 where: short stacking energy: -90.073 Base-Backbone interact. energy: -0.851 local terms energy: -93.810065 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -268.134901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.134901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.134901 (E_RNA) where: Base-Base interactions energy: -173.337 where: short stacking energy: -75.476 Base-Backbone interact. energy: -0.182 local terms energy: -94.616192 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -19.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -220.225266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.225266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.225266 (E_RNA) where: Base-Base interactions energy: -136.933 where: short stacking energy: -65.552 Base-Backbone interact. energy: -0.789 local terms energy: -82.503207 where: bonds (distance) C4'-P energy: -11.978 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -17.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -203.228868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.228868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.228868 (E_RNA) where: Base-Base interactions energy: -123.624 where: short stacking energy: -54.941 Base-Backbone interact. energy: -0.293 local terms energy: -79.312062 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -14.946 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: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -234.527814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.527814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.527814 (E_RNA) where: Base-Base interactions energy: -168.727 where: short stacking energy: -72.828 Base-Backbone interact. energy: -0.522 local terms energy: -65.278394 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -13.885 flat angles P-C4'-P energy: -12.753 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: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -104.183966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.183966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.183966 (E_RNA) where: Base-Base interactions energy: -39.766 where: short stacking energy: -36.920 Base-Backbone interact. energy: -0.196 local terms energy: -64.221324 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -11.142 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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -100.061925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.061925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.061925 (E_RNA) where: Base-Base interactions energy: -41.575 where: short stacking energy: -32.194 Base-Backbone interact. energy: -0.974 local terms energy: -57.512884 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -344.034075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.034075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.034075 (E_RNA) where: Base-Base interactions energy: -242.302 where: short stacking energy: -106.882 Base-Backbone interact. energy: -0.017 local terms energy: -101.715753 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -30.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -344.434098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.434098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.434098 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -102.614 Base-Backbone interact. energy: -1.376 local terms energy: -106.428480 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -30.821 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -281.015293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.015293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.015293 (E_RNA) where: Base-Base interactions energy: -183.589 where: short stacking energy: -95.851 Base-Backbone interact. energy: -0.453 local terms energy: -96.973490 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -271.376866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.376866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.376866 (E_RNA) where: Base-Base interactions energy: -180.633 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.010 local terms energy: -90.733689 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -20.764 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: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -274.482070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.482070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.482070 (E_RNA) where: Base-Base interactions energy: -188.858 where: short stacking energy: -87.611 Base-Backbone interact. energy: 5.218 local terms energy: -90.841327 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -21.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -207.686195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.686195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.686195 (E_RNA) where: Base-Base interactions energy: -129.032 where: short stacking energy: -57.661 Base-Backbone interact. energy: -0.363 local terms energy: -78.291168 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -11.367 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -203.413325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.413325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.413325 (E_RNA) where: Base-Base interactions energy: -126.135 where: short stacking energy: -66.855 Base-Backbone interact. energy: 0.247 local terms energy: -77.525715 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -217.821441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.821441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.821441 (E_RNA) where: Base-Base interactions energy: -145.259 where: short stacking energy: -56.464 Base-Backbone interact. energy: 2.245 local terms energy: -74.807524 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -108.093704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.093704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.093704 (E_RNA) where: Base-Base interactions energy: -41.382 where: short stacking energy: -41.382 Base-Backbone interact. energy: 1.044 local terms energy: -67.755719 where: bonds (distance) C4'-P energy: -6.966 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -12.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -109.920392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.920392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920392 (E_RNA) where: Base-Base interactions energy: -38.031 where: short stacking energy: -30.978 Base-Backbone interact. energy: -0.354 local terms energy: -71.535366 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -5.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -345.426427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.426427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.426427 (E_RNA) where: Base-Base interactions energy: -239.395 where: short stacking energy: -107.029 Base-Backbone interact. energy: -1.027 local terms energy: -105.004713 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -348.563646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.563646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.563646 (E_RNA) where: Base-Base interactions energy: -242.169 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.050 local terms energy: -106.344470 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -281.801773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.801773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.801773 (E_RNA) where: Base-Base interactions energy: -188.790 where: short stacking energy: -88.254 Base-Backbone interact. energy: -0.101 local terms energy: -92.911475 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -25.507 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: 9 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -270.104048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.104048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.104048 (E_RNA) where: Base-Base interactions energy: -184.115 where: short stacking energy: -88.649 Base-Backbone interact. energy: -0.052 local terms energy: -85.937369 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -25.247 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: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -263.191399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.191399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.191399 (E_RNA) where: Base-Base interactions energy: -174.365 where: short stacking energy: -83.969 Base-Backbone interact. energy: -0.220 local terms energy: -88.606819 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -194.705464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.705464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.705464 (E_RNA) where: Base-Base interactions energy: -121.995 where: short stacking energy: -66.918 Base-Backbone interact. energy: -0.276 local terms energy: -72.434978 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -187.362453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.362453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.362453 (E_RNA) where: Base-Base interactions energy: -113.170 where: short stacking energy: -60.142 Base-Backbone interact. energy: 0.098 local terms energy: -74.290083 where: bonds (distance) C4'-P energy: -11.066 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -205.472315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.472315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.472315 (E_RNA) where: Base-Base interactions energy: -120.618 where: short stacking energy: -67.915 Base-Backbone interact. energy: -0.827 local terms energy: -84.027443 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -16.584 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -20.779 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: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -165.520788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.520788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.520788 (E_RNA) where: Base-Base interactions energy: -90.520 where: short stacking energy: -52.519 Base-Backbone interact. energy: -0.126 local terms energy: -74.874798 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -10.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -97.835168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.835168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.835168 (E_RNA) where: Base-Base interactions energy: -33.549 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.105 local terms energy: -64.181176 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -349.127481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.127481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.127481 (E_RNA) where: Base-Base interactions energy: -245.473 where: short stacking energy: -105.299 Base-Backbone interact. energy: 0.276 local terms energy: -103.930683 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -286.799203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.799203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.799203 (E_RNA) where: Base-Base interactions energy: -189.066 where: short stacking energy: -95.261 Base-Backbone interact. energy: -0.712 local terms energy: -97.020760 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -344.627161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.627161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.627161 (E_RNA) where: Base-Base interactions energy: -240.505 where: short stacking energy: -104.836 Base-Backbone interact. energy: -0.001 local terms energy: -104.120791 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -26.484 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: 95 Temperature: 1.050000 Total energy: -275.139881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.139881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.139881 (E_RNA) where: Base-Base interactions energy: -176.557 where: short stacking energy: -85.567 Base-Backbone interact. energy: -0.177 local terms energy: -98.405137 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -23.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -270.865738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.865738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.865738 (E_RNA) where: Base-Base interactions energy: -176.541 where: short stacking energy: -83.146 Base-Backbone interact. energy: 1.859 local terms energy: -96.184206 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -20.062 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: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -240.633425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.633425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.633425 (E_RNA) where: Base-Base interactions energy: -147.321 where: short stacking energy: -69.369 Base-Backbone interact. energy: -0.133 local terms energy: -93.179259 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -196.727626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.727626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.727626 (E_RNA) where: Base-Base interactions energy: -122.569 where: short stacking energy: -68.536 Base-Backbone interact. energy: -0.067 local terms energy: -74.091983 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -5.910 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -174.397041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.397041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.397041 (E_RNA) where: Base-Base interactions energy: -103.172 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.098 local terms energy: -71.127305 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -8.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -176.841296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.841296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.841296 (E_RNA) where: Base-Base interactions energy: -104.823 where: short stacking energy: -49.960 Base-Backbone interact. energy: -1.159 local terms energy: -70.859403 where: bonds (distance) C4'-P energy: -11.240 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -102.590037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.590037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.590037 (E_RNA) where: Base-Base interactions energy: -40.592 where: short stacking energy: -35.205 Base-Backbone interact. energy: -0.203 local terms energy: -61.795190 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: 0.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -350.772693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.772693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.772693 (E_RNA) where: Base-Base interactions energy: -243.005 where: short stacking energy: -103.596 Base-Backbone interact. energy: -0.916 local terms energy: -106.851681 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -30.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -294.936109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.936109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.936109 (E_RNA) where: Base-Base interactions energy: -190.646 where: short stacking energy: -95.421 Base-Backbone interact. energy: -0.477 local terms energy: -103.812873 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -337.853969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.853969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.853969 (E_RNA) where: Base-Base interactions energy: -234.468 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.517 local terms energy: -102.868731 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -275.731199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.731199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.731199 (E_RNA) where: Base-Base interactions energy: -179.899 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.113 local terms energy: -95.719457 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -22.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -259.977051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.977051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.977051 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.633 local terms energy: -87.195492 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -244.278230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.278230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.278230 (E_RNA) where: Base-Base interactions energy: -167.240 where: short stacking energy: -72.009 Base-Backbone interact. energy: -0.778 local terms energy: -76.260642 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -188.607208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.607208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.607208 (E_RNA) where: Base-Base interactions energy: -113.103 where: short stacking energy: -61.017 Base-Backbone interact. energy: -0.114 local terms energy: -75.390852 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -183.211623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.211623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.211623 (E_RNA) where: Base-Base interactions energy: -104.065 where: short stacking energy: -51.415 Base-Backbone interact. energy: -0.537 local terms energy: -78.609176 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -8.541 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -176.391288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.391288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.391288 (E_RNA) where: Base-Base interactions energy: -112.501 where: short stacking energy: -41.789 Base-Backbone interact. energy: -0.617 local terms energy: -63.272874 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -2.969 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -113.569945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.569945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.569945 (E_RNA) where: Base-Base interactions energy: -57.793 where: short stacking energy: -29.047 Base-Backbone interact. energy: 0.661 local terms energy: -56.438272 where: bonds (distance) C4'-P energy: -11.770 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -345.932138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.932138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.932138 (E_RNA) where: Base-Base interactions energy: -236.720 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.016 local terms energy: -109.196199 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -29.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -341.820662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.820662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.820662 (E_RNA) where: Base-Base interactions energy: -238.752 where: short stacking energy: -106.051 Base-Backbone interact. energy: -0.030 local terms energy: -103.038711 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -292.828524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.828524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.828524 (E_RNA) where: Base-Base interactions energy: -193.197 where: short stacking energy: -98.269 Base-Backbone interact. energy: -0.407 local terms energy: -99.224505 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -281.930432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.930432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930432 (E_RNA) where: Base-Base interactions energy: -180.217 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.357 local terms energy: -101.356707 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -263.925921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.925921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.925921 (E_RNA) where: Base-Base interactions energy: -170.701 where: short stacking energy: -76.551 Base-Backbone interact. energy: -1.716 local terms energy: -91.509185 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -21.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -270.674328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.674328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.674328 (E_RNA) where: Base-Base interactions energy: -170.780 where: short stacking energy: -81.038 Base-Backbone interact. energy: 0.698 local terms energy: -100.592044 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -21.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -192.137553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.137553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.137553 (E_RNA) where: Base-Base interactions energy: -112.221 where: short stacking energy: -63.654 Base-Backbone interact. energy: -0.530 local terms energy: -79.386551 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -196.395639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.395639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.395639 (E_RNA) where: Base-Base interactions energy: -124.147 where: short stacking energy: -66.660 Base-Backbone interact. energy: -0.327 local terms energy: -71.921294 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -14.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -177.487209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.487209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.487209 (E_RNA) where: Base-Base interactions energy: -109.030 where: short stacking energy: -54.104 Base-Backbone interact. energy: 2.102 local terms energy: -70.559293 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -7.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -103.024704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.024704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.024704 (E_RNA) where: Base-Base interactions energy: -54.537 where: short stacking energy: -25.777 Base-Backbone interact. energy: -0.211 local terms energy: -48.276869 where: bonds (distance) C4'-P energy: -7.428 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -8.269 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: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -350.512671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.512671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.512671 (E_RNA) where: Base-Base interactions energy: -240.158 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.001 local terms energy: -110.354291 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -30.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -345.261182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.261182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.261182 (E_RNA) where: Base-Base interactions energy: -238.608 where: short stacking energy: -103.763 Base-Backbone interact. energy: -0.699 local terms energy: -105.953774 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -291.258563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.258563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.258563 (E_RNA) where: Base-Base interactions energy: -192.808 where: short stacking energy: -98.521 Base-Backbone interact. energy: 0.392 local terms energy: -98.842408 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -270.374601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.374601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.374601 (E_RNA) where: Base-Base interactions energy: -178.234 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.738 local terms energy: -91.402710 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -253.467597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.467597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.467597 (E_RNA) where: Base-Base interactions energy: -182.115 where: short stacking energy: -82.034 Base-Backbone interact. energy: -0.106 local terms energy: -71.246991 where: bonds (distance) C4'-P energy: -6.870 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -18.224 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: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -256.240906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.240906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.240906 (E_RNA) where: Base-Base interactions energy: -174.591 where: short stacking energy: -80.661 Base-Backbone interact. energy: -0.205 local terms energy: -81.444212 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -190.650015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.650015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.650015 (E_RNA) where: Base-Base interactions energy: -114.174 where: short stacking energy: -55.222 Base-Backbone interact. energy: -0.120 local terms energy: -76.356023 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -193.612820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.612820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.612820 (E_RNA) where: Base-Base interactions energy: -114.058 where: short stacking energy: -58.010 Base-Backbone interact. energy: 1.055 local terms energy: -80.610133 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -11.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -201.780764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.780764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.780764 (E_RNA) where: Base-Base interactions energy: -128.403 where: short stacking energy: -55.974 Base-Backbone interact. energy: -0.485 local terms energy: -72.892196 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -6.916 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -94.650148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.650148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.650148 (E_RNA) where: Base-Base interactions energy: -33.176 where: short stacking energy: -33.176 Base-Backbone interact. energy: -0.115 local terms energy: -61.359021 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: 0.292 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: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -350.157048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.157048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.157048 (E_RNA) where: Base-Base interactions energy: -256.044 where: short stacking energy: -101.002 Base-Backbone interact. energy: -0.162 local terms energy: -93.951444 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -351.147039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.147039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.147039 (E_RNA) where: Base-Base interactions energy: -242.799 where: short stacking energy: -105.901 Base-Backbone interact. energy: -0.477 local terms energy: -107.870179 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -28.718 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -294.185173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.185173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.185173 (E_RNA) where: Base-Base interactions energy: -183.340 where: short stacking energy: -91.474 Base-Backbone interact. energy: -0.081 local terms energy: -110.764598 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -277.306015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.306015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.306015 (E_RNA) where: Base-Base interactions energy: -185.850 where: short stacking energy: -88.405 Base-Backbone interact. energy: -0.667 local terms energy: -90.788370 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -22.083 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: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -249.048303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.048303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.048303 (E_RNA) where: Base-Base interactions energy: -164.736 where: short stacking energy: -73.587 Base-Backbone interact. energy: -1.644 local terms energy: -82.668426 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -12.992 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: 9 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -255.264519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.264519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.264519 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.991 local terms energy: -81.244773 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -15.382 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: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -187.391932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.391932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.391932 (E_RNA) where: Base-Base interactions energy: -113.031 where: short stacking energy: -57.062 Base-Backbone interact. energy: -0.024 local terms energy: -74.336600 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -213.797040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.797040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.797040 (E_RNA) where: Base-Base interactions energy: -149.708 where: short stacking energy: -59.391 Base-Backbone interact. energy: -0.545 local terms energy: -63.544637 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -14.223 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: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -174.633909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.633909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.633909 (E_RNA) where: Base-Base interactions energy: -104.815 where: short stacking energy: -49.348 Base-Backbone interact. energy: -0.959 local terms energy: -68.859341 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -11.539 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: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -103.780815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.780815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.780815 (E_RNA) where: Base-Base interactions energy: -54.535 where: short stacking energy: -23.568 Base-Backbone interact. energy: -0.465 local terms energy: -48.780152 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -12.922 flat angles P-C4'-P energy: -6.107 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: 1, replica: 7 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -349.530460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.530460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.530460 (E_RNA) where: Base-Base interactions energy: -242.507 where: short stacking energy: -106.817 Base-Backbone interact. energy: -0.395 local terms energy: -106.628864 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -342.923388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.923388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.923388 (E_RNA) where: Base-Base interactions energy: -248.447 where: short stacking energy: -99.917 Base-Backbone interact. energy: -0.895 local terms energy: -93.582176 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -28.867 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -293.959060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.959060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.959060 (E_RNA) where: Base-Base interactions energy: -190.707 where: short stacking energy: -101.249 Base-Backbone interact. energy: -0.180 local terms energy: -103.072186 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -281.130183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.130183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.130183 (E_RNA) where: Base-Base interactions energy: -183.478 where: short stacking energy: -86.730 Base-Backbone interact. energy: 0.144 local terms energy: -97.796235 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -23.052 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: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -265.926942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.926942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.926942 (E_RNA) where: Base-Base interactions energy: -178.360 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.050 local terms energy: -87.516478 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -18.086 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: 6 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -242.620628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.620628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.620628 (E_RNA) where: Base-Base interactions energy: -157.152 where: short stacking energy: -69.182 Base-Backbone interact. energy: 0.077 local terms energy: -85.545158 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -18.009 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: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -215.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.213476 (E_RNA) where: Base-Base interactions energy: -144.025 where: short stacking energy: -63.435 Base-Backbone interact. energy: -0.868 local terms energy: -70.320345 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -188.597773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.597773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.597773 (E_RNA) where: Base-Base interactions energy: -112.578 where: short stacking energy: -57.227 Base-Backbone interact. energy: -0.344 local terms energy: -75.675616 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -191.419579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.419579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.419579 (E_RNA) where: Base-Base interactions energy: -117.390 where: short stacking energy: -67.552 Base-Backbone interact. energy: 0.475 local terms energy: -74.504489 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -102.272762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.272762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.272762 (E_RNA) where: Base-Base interactions energy: -47.824 where: short stacking energy: -29.205 Base-Backbone interact. energy: -0.221 local terms energy: -54.227948 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -348.962615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.962615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.962615 (E_RNA) where: Base-Base interactions energy: -243.307 where: short stacking energy: -106.569 Base-Backbone interact. energy: -0.162 local terms energy: -105.493644 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -348.715209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.715209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.715209 (E_RNA) where: Base-Base interactions energy: -246.523 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.010 local terms energy: -102.181777 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -30.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -304.395908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.395908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.395908 (E_RNA) where: Base-Base interactions energy: -197.849 where: short stacking energy: -108.104 Base-Backbone interact. energy: -0.036 local terms energy: -106.510252 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -31.862 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: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -269.329695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.329695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.329695 (E_RNA) where: Base-Base interactions energy: -178.350 where: short stacking energy: -80.716 Base-Backbone interact. energy: 0.872 local terms energy: -91.851627 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -19.754 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: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -272.111559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.111559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.111559 (E_RNA) where: Base-Base interactions energy: -176.832 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.884 local terms energy: -94.395013 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -254.449376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.449376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.449376 (E_RNA) where: Base-Base interactions energy: -171.304 where: short stacking energy: -77.513 Base-Backbone interact. energy: -0.107 local terms energy: -83.038554 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -17.281 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -214.739480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.739480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.739480 (E_RNA) where: Base-Base interactions energy: -131.807 where: short stacking energy: -60.563 Base-Backbone interact. energy: -0.128 local terms energy: -82.804694 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -9.991 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: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -186.352227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.352227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.352227 (E_RNA) where: Base-Base interactions energy: -111.984 where: short stacking energy: -52.692 Base-Backbone interact. energy: -0.079 local terms energy: -74.288886 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -11.327 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: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -171.203415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.203415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.203415 (E_RNA) where: Base-Base interactions energy: -109.546 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.002 local terms energy: -61.655067 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -13.296 flat angles P-C4'-P energy: -5.910 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: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -105.815460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.815460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.815460 (E_RNA) where: Base-Base interactions energy: -51.682 where: short stacking energy: -37.762 Base-Backbone interact. energy: 1.382 local terms energy: -55.514692 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -8.992 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: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -350.200023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.200023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.200023 (E_RNA) where: Base-Base interactions energy: -245.947 where: short stacking energy: -107.125 Base-Backbone interact. energy: -0.042 local terms energy: -104.211049 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -342.259802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.259802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.259802 (E_RNA) where: Base-Base interactions energy: -235.867 where: short stacking energy: -99.684 Base-Backbone interact. energy: -0.038 local terms energy: -106.355017 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -28.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -266.677980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.677980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.677980 (E_RNA) where: Base-Base interactions energy: -182.787 where: short stacking energy: -83.525 Base-Backbone interact. energy: 0.422 local terms energy: -84.313213 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -280.511446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.511446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.511446 (E_RNA) where: Base-Base interactions energy: -185.790 where: short stacking energy: -88.443 Base-Backbone interact. energy: -0.127 local terms energy: -94.594110 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -261.503499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.503499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.503499 (E_RNA) where: Base-Base interactions energy: -171.340 where: short stacking energy: -77.405 Base-Backbone interact. energy: 0.436 local terms energy: -90.599572 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -17.971 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: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -238.221559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.221559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.221559 (E_RNA) where: Base-Base interactions energy: -155.625 where: short stacking energy: -71.429 Base-Backbone interact. energy: -0.131 local terms energy: -82.465862 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -15.799 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -196.285249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.285249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.285249 (E_RNA) where: Base-Base interactions energy: -116.923 where: short stacking energy: -66.819 Base-Backbone interact. energy: 0.391 local terms energy: -79.753209 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -12.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -187.346910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.346910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.346910 (E_RNA) where: Base-Base interactions energy: -106.608 where: short stacking energy: -58.563 Base-Backbone interact. energy: -0.406 local terms energy: -80.332747 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -182.132128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.132128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.132128 (E_RNA) where: Base-Base interactions energy: -113.605 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.679 local terms energy: -67.847934 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -11.580 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: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -102.358787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.358787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.358787 (E_RNA) where: Base-Base interactions energy: -41.034 where: short stacking energy: -32.234 Base-Backbone interact. energy: -1.455 local terms energy: -59.869811 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: 2.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -350.752086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.752086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.752086 (E_RNA) where: Base-Base interactions energy: -240.107 where: short stacking energy: -97.586 Base-Backbone interact. energy: -0.008 local terms energy: -110.637077 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -30.863 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: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -339.648129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.648129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.648129 (E_RNA) where: Base-Base interactions energy: -235.580 where: short stacking energy: -100.194 Base-Backbone interact. energy: 0.092 local terms energy: -104.160065 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -31.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -273.536203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.536203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.536203 (E_RNA) where: Base-Base interactions energy: -188.501 where: short stacking energy: -81.746 Base-Backbone interact. energy: -0.125 local terms energy: -84.910752 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -275.667557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.667557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.667557 (E_RNA) where: Base-Base interactions energy: -180.563 where: short stacking energy: -86.260 Base-Backbone interact. energy: -0.824 local terms energy: -94.280542 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -272.674847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.674847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.674847 (E_RNA) where: Base-Base interactions energy: -178.872 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.218 local terms energy: -93.584660 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -227.501689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.501689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.501689 (E_RNA) where: Base-Base interactions energy: -142.069 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.456 local terms energy: -84.976606 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -183.670782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.670782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.670782 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -56.781 Base-Backbone interact. energy: -0.240 local terms energy: -72.828062 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -177.384599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.384599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.384599 (E_RNA) where: Base-Base interactions energy: -109.369 where: short stacking energy: -54.946 Base-Backbone interact. energy: -0.545 local terms energy: -67.471100 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -191.171557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.171557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.171557 (E_RNA) where: Base-Base interactions energy: -109.252 where: short stacking energy: -61.561 Base-Backbone interact. energy: -0.180 local terms energy: -81.739530 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -9.059 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -20.010 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: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -109.480338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.480338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.480338 (E_RNA) where: Base-Base interactions energy: -53.102 where: short stacking energy: -38.975 Base-Backbone interact. energy: -1.215 local terms energy: -55.163138 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -6.318 tors. eta vs tors. theta energy: -9.309 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: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -345.001039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.001039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.001039 (E_RNA) where: Base-Base interactions energy: -241.390 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.157 local terms energy: -103.453878 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -351.850945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.850945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.850945 (E_RNA) where: Base-Base interactions energy: -243.349 where: short stacking energy: -104.922 Base-Backbone interact. energy: -0.157 local terms energy: -108.345580 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -281.043848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.043848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.043848 (E_RNA) where: Base-Base interactions energy: -185.768 where: short stacking energy: -80.701 Base-Backbone interact. energy: -0.324 local terms energy: -94.951625 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -21.801 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: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -278.137903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.137903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.137903 (E_RNA) where: Base-Base interactions energy: -179.475 where: short stacking energy: -87.132 Base-Backbone interact. energy: -0.348 local terms energy: -98.314376 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -22.631 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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -257.231046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.231046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.231046 (E_RNA) where: Base-Base interactions energy: -167.640 where: short stacking energy: -70.091 Base-Backbone interact. energy: -0.490 local terms energy: -89.101680 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -259.656456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.656456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.656456 (E_RNA) where: Base-Base interactions energy: -169.643 where: short stacking energy: -79.846 Base-Backbone interact. energy: -1.224 local terms energy: -88.789419 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -200.542400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.542400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.542400 (E_RNA) where: Base-Base interactions energy: -116.609 where: short stacking energy: -66.106 Base-Backbone interact. energy: -0.144 local terms energy: -83.789076 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -190.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.965440 (E_RNA) where: Base-Base interactions energy: -123.171 where: short stacking energy: -70.944 Base-Backbone interact. energy: 0.332 local terms energy: -68.126829 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -108.409451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.409451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.409451 (E_RNA) where: Base-Base interactions energy: -50.330 where: short stacking energy: -32.567 Base-Backbone interact. energy: -1.114 local terms energy: -56.965648 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -7.317 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -217.387935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.387935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.387935 (E_RNA) where: Base-Base interactions energy: -137.543 where: short stacking energy: -66.589 Base-Backbone interact. energy: -0.122 local terms energy: -79.723627 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -13.918 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: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -350.752139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.752139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.752139 (E_RNA) where: Base-Base interactions energy: -242.555 where: short stacking energy: -104.652 Base-Backbone interact. energy: -0.913 local terms energy: -107.284475 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -345.993721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.993721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.993721 (E_RNA) where: Base-Base interactions energy: -244.940 where: short stacking energy: -106.809 Base-Backbone interact. energy: -0.045 local terms energy: -101.009370 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -279.280615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.280615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.280615 (E_RNA) where: Base-Base interactions energy: -186.658 where: short stacking energy: -84.236 Base-Backbone interact. energy: 1.347 local terms energy: -93.968974 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -21.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -269.724090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.724090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.724090 (E_RNA) where: Base-Base interactions energy: -169.729 where: short stacking energy: -78.269 Base-Backbone interact. energy: -1.310 local terms energy: -98.684268 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -259.731414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.731414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.731414 (E_RNA) where: Base-Base interactions energy: -178.082 where: short stacking energy: -85.287 Base-Backbone interact. energy: -0.418 local terms energy: -81.231810 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -18.152 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: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -194.820176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.820176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.820176 (E_RNA) where: Base-Base interactions energy: -118.475 where: short stacking energy: -60.087 Base-Backbone interact. energy: -0.009 local terms energy: -76.335757 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -244.764546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.764546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.764546 (E_RNA) where: Base-Base interactions energy: -163.106 where: short stacking energy: -71.685 Base-Backbone interact. energy: 0.274 local terms energy: -81.932654 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -190.592261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.592261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.592261 (E_RNA) where: Base-Base interactions energy: -121.706 where: short stacking energy: -64.783 Base-Backbone interact. energy: 1.600 local terms energy: -70.486406 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -12.961 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: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -95.362462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.362462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.362462 (E_RNA) where: Base-Base interactions energy: -37.534 where: short stacking energy: -28.102 Base-Backbone interact. energy: 0.287 local terms energy: -58.115242 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -10.067 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -203.894449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.894449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.894449 (E_RNA) where: Base-Base interactions energy: -122.392 where: short stacking energy: -55.748 Base-Backbone interact. energy: -0.218 local terms energy: -81.284790 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -349.679180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.679180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.679180 (E_RNA) where: Base-Base interactions energy: -239.576 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.035 local terms energy: -110.068248 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -348.823842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.823842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.823842 (E_RNA) where: Base-Base interactions energy: -240.406 where: short stacking energy: -100.366 Base-Backbone interact. energy: -0.003 local terms energy: -108.414191 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -278.500394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.500394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.500394 (E_RNA) where: Base-Base interactions energy: -182.083 where: short stacking energy: -85.964 Base-Backbone interact. energy: -1.199 local terms energy: -95.218467 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -20.368 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: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -273.211784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.211784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.211784 (E_RNA) where: Base-Base interactions energy: -184.201 where: short stacking energy: -82.590 Base-Backbone interact. energy: -0.036 local terms energy: -88.975015 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -269.576951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.576951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.576951 (E_RNA) where: Base-Base interactions energy: -182.419 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.048 local terms energy: -87.109245 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -201.326896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.326896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.326896 (E_RNA) where: Base-Base interactions energy: -134.793 where: short stacking energy: -54.649 Base-Backbone interact. energy: -0.375 local terms energy: -66.158614 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -13.843 flat angles P-C4'-P energy: -5.053 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -243.306248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.306248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.306248 (E_RNA) where: Base-Base interactions energy: -166.464 where: short stacking energy: -69.170 Base-Backbone interact. energy: -0.080 local terms energy: -76.762258 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -16.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -198.138769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.138769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.138769 (E_RNA) where: Base-Base interactions energy: -107.574 where: short stacking energy: -54.947 Base-Backbone interact. energy: -0.013 local terms energy: -90.552063 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -195.064764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.064764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.064764 (E_RNA) where: Base-Base interactions energy: -125.188 where: short stacking energy: -57.794 Base-Backbone interact. energy: -0.182 local terms energy: -69.694804 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -7.976 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: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -108.523550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.523550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.523550 (E_RNA) where: Base-Base interactions energy: -37.898 where: short stacking energy: -31.007 Base-Backbone interact. energy: 0.340 local terms energy: -70.965610 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -3.560 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: 1, replica: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -347.722976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.722976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.722976 (E_RNA) where: Base-Base interactions energy: -239.367 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.042 local terms energy: -108.313583 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -30.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -340.887459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.887459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.887459 (E_RNA) where: Base-Base interactions energy: -238.795 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.338 local terms energy: -101.754438 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -282.248191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.248191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.248191 (E_RNA) where: Base-Base interactions energy: -192.497 where: short stacking energy: -84.495 Base-Backbone interact. energy: 0.994 local terms energy: -90.745147 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -26.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -277.237137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.237137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.237137 (E_RNA) where: Base-Base interactions energy: -181.209 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.981 local terms energy: -95.047169 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -22.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -258.040798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.040798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.040798 (E_RNA) where: Base-Base interactions energy: -170.057 where: short stacking energy: -56.555 Base-Backbone interact. energy: -1.803 local terms energy: -86.180431 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -14.189 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: 6, replica: 6 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -252.601340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.601340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.601340 (E_RNA) where: Base-Base interactions energy: -172.982 where: short stacking energy: -65.298 Base-Backbone interact. energy: -0.071 local terms energy: -79.548811 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -192.688686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.688686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.688686 (E_RNA) where: Base-Base interactions energy: -109.820 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.416 local terms energy: -82.452136 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -192.597518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.597518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.597518 (E_RNA) where: Base-Base interactions energy: -117.049 where: short stacking energy: -45.824 Base-Backbone interact. energy: 0.036 local terms energy: -75.584513 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -10.906 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: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -179.803654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.803654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.803654 (E_RNA) where: Base-Base interactions energy: -104.200 where: short stacking energy: -48.855 Base-Backbone interact. energy: -0.192 local terms energy: -75.411537 where: bonds (distance) C4'-P energy: -14.677 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -10.275 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: 107 Temperature: 1.350000 Total energy: -91.205416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.205416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.205416 (E_RNA) where: Base-Base interactions energy: -43.492 where: short stacking energy: -26.518 Base-Backbone interact. energy: -0.524 local terms energy: -47.189313 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -10.523 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: 1.447 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -347.641170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.641170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.641170 (E_RNA) where: Base-Base interactions energy: -236.738 where: short stacking energy: -100.896 Base-Backbone interact. energy: -1.500 local terms energy: -109.402392 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -341.340206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.340206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.340206 (E_RNA) where: Base-Base interactions energy: -240.011 where: short stacking energy: -103.347 Base-Backbone interact. energy: 0.352 local terms energy: -101.681005 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -288.598579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.598579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.598579 (E_RNA) where: Base-Base interactions energy: -191.524 where: short stacking energy: -94.199 Base-Backbone interact. energy: 0.167 local terms energy: -97.241177 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -23.783 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: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -269.741536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.741536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.741536 (E_RNA) where: Base-Base interactions energy: -183.409 where: short stacking energy: -83.193 Base-Backbone interact. energy: -0.328 local terms energy: -86.003653 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -245.875265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.875265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.875265 (E_RNA) where: Base-Base interactions energy: -166.305 where: short stacking energy: -68.118 Base-Backbone interact. energy: -0.009 local terms energy: -79.561219 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -13.010 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -256.156882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.156882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.156882 (E_RNA) where: Base-Base interactions energy: -166.643 where: short stacking energy: -66.861 Base-Backbone interact. energy: -1.685 local terms energy: -87.828863 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -19.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -200.673634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.673634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.673634 (E_RNA) where: Base-Base interactions energy: -124.641 where: short stacking energy: -72.131 Base-Backbone interact. energy: -0.187 local terms energy: -75.845328 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -20.070 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: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -183.295747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.295747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.295747 (E_RNA) where: Base-Base interactions energy: -114.830 where: short stacking energy: -57.430 Base-Backbone interact. energy: -0.051 local terms energy: -68.415234 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -8.090 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: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -101.251464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.251464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.251464 (E_RNA) where: Base-Base interactions energy: -37.729 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.309 local terms energy: -63.213826 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -4.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -172.569001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.569001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.569001 (E_RNA) where: Base-Base interactions energy: -103.091 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.040 local terms energy: -69.437885 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -13.193 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -13.650 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: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -348.916140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.916140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.916140 (E_RNA) where: Base-Base interactions energy: -244.619 where: short stacking energy: -104.274 Base-Backbone interact. energy: -0.126 local terms energy: -104.171341 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -32.402 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: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -345.526797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.526797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.526797 (E_RNA) where: Base-Base interactions energy: -235.614 where: short stacking energy: -103.737 Base-Backbone interact. energy: -0.001 local terms energy: -109.912056 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -30.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -287.257219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.257219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.257219 (E_RNA) where: Base-Base interactions energy: -187.598 where: short stacking energy: -98.259 Base-Backbone interact. energy: -0.345 local terms energy: -99.314597 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -268.141039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.141039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.141039 (E_RNA) where: Base-Base interactions energy: -175.096 where: short stacking energy: -81.112 Base-Backbone interact. energy: -0.297 local terms energy: -92.747759 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -22.500 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: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -260.239199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.239199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.239199 (E_RNA) where: Base-Base interactions energy: -173.481 where: short stacking energy: -78.956 Base-Backbone interact. energy: 0.547 local terms energy: -87.305398 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -16.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -248.385495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.385495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.385495 (E_RNA) where: Base-Base interactions energy: -169.200 where: short stacking energy: -79.131 Base-Backbone interact. energy: -0.542 local terms energy: -78.643909 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -195.093447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.093447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.093447 (E_RNA) where: Base-Base interactions energy: -123.423 where: short stacking energy: -59.569 Base-Backbone interact. energy: -0.349 local terms energy: -71.320755 where: bonds (distance) C4'-P energy: -13.214 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -11.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -204.580641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.580641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.580641 (E_RNA) where: Base-Base interactions energy: -127.557 where: short stacking energy: -56.974 Base-Backbone interact. energy: -0.079 local terms energy: -76.944636 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -16.585 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: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -99.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.524503 (E_RNA) where: Base-Base interactions energy: -39.546 where: short stacking energy: -39.546 Base-Backbone interact. energy: -0.225 local terms energy: -59.753892 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -159.335999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.335999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.335999 (E_RNA) where: Base-Base interactions energy: -89.042 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.297 local terms energy: -69.997707 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -4.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -344.746177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.746177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.746177 (E_RNA) where: Base-Base interactions energy: -240.261 where: short stacking energy: -103.614 Base-Backbone interact. energy: -0.110 local terms energy: -104.375562 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -343.041581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.041581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.041581 (E_RNA) where: Base-Base interactions energy: -239.542 where: short stacking energy: -107.260 Base-Backbone interact. energy: -0.463 local terms energy: -103.037074 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -284.940045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.940045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.940045 (E_RNA) where: Base-Base interactions energy: -182.732 where: short stacking energy: -85.788 Base-Backbone interact. energy: -1.256 local terms energy: -100.951978 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -279.469750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.469750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.469750 (E_RNA) where: Base-Base interactions energy: -186.585 where: short stacking energy: -84.605 Base-Backbone interact. energy: -0.162 local terms energy: -92.722865 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -242.900793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.900793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.900793 (E_RNA) where: Base-Base interactions energy: -167.819 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.417 local terms energy: -74.664315 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -14.368 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: 110 Temperature: 1.150000 Total energy: -264.764448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.764448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.764448 (E_RNA) where: Base-Base interactions energy: -165.451 where: short stacking energy: -81.322 Base-Backbone interact. energy: -1.661 local terms energy: -97.652577 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -205.373588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.373588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.373588 (E_RNA) where: Base-Base interactions energy: -124.419 where: short stacking energy: -67.529 Base-Backbone interact. energy: -0.507 local terms energy: -80.448045 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -18.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -185.663896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.663896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.663896 (E_RNA) where: Base-Base interactions energy: -115.556 where: short stacking energy: -61.373 Base-Backbone interact. energy: -0.363 local terms energy: -69.744207 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -10.590 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -14.589 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -170.398472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.398472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.398472 (E_RNA) where: Base-Base interactions energy: -105.789 where: short stacking energy: -53.658 Base-Backbone interact. energy: -0.207 local terms energy: -64.402181 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -9.603 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -104.909207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.909207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.909207 (E_RNA) where: Base-Base interactions energy: -43.918 where: short stacking energy: -38.939 Base-Backbone interact. energy: -0.372 local terms energy: -60.619586 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -345.094153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.094153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.094153 (E_RNA) where: Base-Base interactions energy: -238.314 where: short stacking energy: -105.753 Base-Backbone interact. energy: 0.129 local terms energy: -106.908871 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -338.389136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.389136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.389136 (E_RNA) where: Base-Base interactions energy: -227.023 where: short stacking energy: -96.124 Base-Backbone interact. energy: -0.937 local terms energy: -110.429020 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -288.276713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.276713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.276713 (E_RNA) where: Base-Base interactions energy: -187.082 where: short stacking energy: -94.334 Base-Backbone interact. energy: 2.442 local terms energy: -103.636181 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -26.356 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: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -264.144248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.144248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.144248 (E_RNA) where: Base-Base interactions energy: -180.156 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.722 local terms energy: -83.265861 where: bonds (distance) C4'-P energy: -10.606 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -228.593149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.593149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.593149 (E_RNA) where: Base-Base interactions energy: -143.787 where: short stacking energy: -58.531 Base-Backbone interact. energy: 0.100 local terms energy: -84.905574 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -12.857 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: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -270.015891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.015891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.015891 (E_RNA) where: Base-Base interactions energy: -169.094 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.317 local terms energy: -100.604243 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -189.141819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.141819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.141819 (E_RNA) where: Base-Base interactions energy: -109.482 where: short stacking energy: -53.861 Base-Backbone interact. energy: -0.171 local terms energy: -79.489040 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -184.731759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.731759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.731759 (E_RNA) where: Base-Base interactions energy: -114.440 where: short stacking energy: -63.005 Base-Backbone interact. energy: -0.044 local terms energy: -70.247818 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -3.283 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -100.986488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.986488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.986488 (E_RNA) where: Base-Base interactions energy: -40.179 where: short stacking energy: -34.816 Base-Backbone interact. energy: -0.199 local terms energy: -60.608058 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -4.110 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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -92.008351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.008351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.008351 (E_RNA) where: Base-Base interactions energy: -32.769 where: short stacking energy: -29.522 Base-Backbone interact. energy: 0.702 local terms energy: -59.941431 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -4.742 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: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -355.066409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.066409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.066409 (E_RNA) where: Base-Base interactions energy: -246.371 where: short stacking energy: -98.538 Base-Backbone interact. energy: -0.820 local terms energy: -107.875139 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -341.430246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.430246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.430246 (E_RNA) where: Base-Base interactions energy: -236.488 where: short stacking energy: -104.038 Base-Backbone interact. energy: -0.291 local terms energy: -104.651681 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -287.066635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.066635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.066635 (E_RNA) where: Base-Base interactions energy: -191.103 where: short stacking energy: -94.453 Base-Backbone interact. energy: -0.079 local terms energy: -95.885305 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -26.837 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: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -278.223364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.223364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.223364 (E_RNA) where: Base-Base interactions energy: -181.958 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.077 local terms energy: -96.188946 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -20.467 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: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -272.316731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.316731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.316731 (E_RNA) where: Base-Base interactions energy: -178.256 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.075 local terms energy: -93.984867 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -24.395 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: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -200.657376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.657376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.657376 (E_RNA) where: Base-Base interactions energy: -127.832 where: short stacking energy: -70.510 Base-Backbone interact. energy: 0.376 local terms energy: -73.200720 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -194.199280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.199280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.199280 (E_RNA) where: Base-Base interactions energy: -105.693 where: short stacking energy: -56.130 Base-Backbone interact. energy: -0.807 local terms energy: -87.699813 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -185.960994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.960994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.960994 (E_RNA) where: Base-Base interactions energy: -117.902 where: short stacking energy: -59.091 Base-Backbone interact. energy: -0.061 local terms energy: -67.998515 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -117.528134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.528134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.528134 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -42.603 Base-Backbone interact. energy: -0.027 local terms energy: -74.898092 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -107.903208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.903208 (E_RNA) where: Base-Base interactions energy: -43.645 where: short stacking energy: -30.990 Base-Backbone interact. energy: -0.140 local terms energy: -64.117256 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -9.307 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -347.160625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.160625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.160625 (E_RNA) where: Base-Base interactions energy: -248.873 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.786 local terms energy: -97.501759 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -344.046923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.046923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.046923 (E_RNA) where: Base-Base interactions energy: -239.088 where: short stacking energy: -110.652 Base-Backbone interact. energy: -0.293 local terms energy: -104.666183 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.256 tors. eta vs tors. theta energy: -29.076 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: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -285.502950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.502950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.502950 (E_RNA) where: Base-Base interactions energy: -192.165 where: short stacking energy: -90.372 Base-Backbone interact. energy: -0.125 local terms energy: -93.212867 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -274.552088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.552088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.552088 (E_RNA) where: Base-Base interactions energy: -174.278 where: short stacking energy: -87.757 Base-Backbone interact. energy: -0.002 local terms energy: -100.271999 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -25.270 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: 113 Temperature: 1.100000 Total energy: -272.743202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.743202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.743202 (E_RNA) where: Base-Base interactions energy: -176.286 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.024 local terms energy: -96.432534 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -20.981 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: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -220.609192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.609192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.609192 (E_RNA) where: Base-Base interactions energy: -140.813 where: short stacking energy: -62.890 Base-Backbone interact. energy: -0.638 local terms energy: -79.158696 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -10.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -197.366752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.366752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.366752 (E_RNA) where: Base-Base interactions energy: -126.309 where: short stacking energy: -69.044 Base-Backbone interact. energy: 0.651 local terms energy: -71.708485 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -12.872 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -15.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -191.168837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.168837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.168837 (E_RNA) where: Base-Base interactions energy: -113.073 where: short stacking energy: -56.510 Base-Backbone interact. energy: -0.151 local terms energy: -77.944706 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -115.431716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.431716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.431716 (E_RNA) where: Base-Base interactions energy: -54.475 where: short stacking energy: -27.756 Base-Backbone interact. energy: -0.204 local terms energy: -60.752903 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -13.529 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: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -108.632358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.632358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.632358 (E_RNA) where: Base-Base interactions energy: -37.691 where: short stacking energy: -33.895 Base-Backbone interact. energy: -0.278 local terms energy: -70.663680 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -10.363 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: 114 Temperature: 0.900000 Total energy: -349.171579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.171579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.171579 (E_RNA) where: Base-Base interactions energy: -244.208 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.042 local terms energy: -104.921579 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -340.564708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.564708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.564708 (E_RNA) where: Base-Base interactions energy: -237.818 where: short stacking energy: -103.736 Base-Backbone interact. energy: 0.529 local terms energy: -103.275674 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -288.532471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.532471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.532471 (E_RNA) where: Base-Base interactions energy: -195.400 where: short stacking energy: -86.971 Base-Backbone interact. energy: -0.493 local terms energy: -92.639415 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -277.111677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.111677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.111677 (E_RNA) where: Base-Base interactions energy: -184.234 where: short stacking energy: -93.545 Base-Backbone interact. energy: -0.023 local terms energy: -92.854289 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -25.946 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: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -255.513886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.513886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.513886 (E_RNA) where: Base-Base interactions energy: -164.363 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.291 local terms energy: -90.859976 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -228.419688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.419688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.419688 (E_RNA) where: Base-Base interactions energy: -149.089 where: short stacking energy: -74.043 Base-Backbone interact. energy: 0.195 local terms energy: -79.525468 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -208.271781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.271781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.271781 (E_RNA) where: Base-Base interactions energy: -122.877 where: short stacking energy: -66.323 Base-Backbone interact. energy: -0.327 local terms energy: -85.068079 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -15.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -181.367715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.367715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.367715 (E_RNA) where: Base-Base interactions energy: -110.935 where: short stacking energy: -57.393 Base-Backbone interact. energy: 0.583 local terms energy: -71.015727 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -11.329 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -118.887321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.887321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.887321 (E_RNA) where: Base-Base interactions energy: -49.174 where: short stacking energy: -36.868 Base-Backbone interact. energy: -0.299 local terms energy: -69.413604 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -1.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -103.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.431281 (E_RNA) where: Base-Base interactions energy: -41.681 where: short stacking energy: -41.681 Base-Backbone interact. energy: 0.266 local terms energy: -62.016319 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -348.337182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.337182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.337182 (E_RNA) where: Base-Base interactions energy: -242.547 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.001 local terms energy: -105.789605 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -30.578 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -345.271211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.271211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.271211 (E_RNA) where: Base-Base interactions energy: -243.281 where: short stacking energy: -109.537 Base-Backbone interact. energy: -1.482 local terms energy: -100.508939 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -282.509842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.509842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.509842 (E_RNA) where: Base-Base interactions energy: -186.799 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.120 local terms energy: -95.591065 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -25.959 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: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -280.540644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.540644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.540644 (E_RNA) where: Base-Base interactions energy: -184.094 where: short stacking energy: -95.567 Base-Backbone interact. energy: -0.223 local terms energy: -96.224481 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -22.031 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -268.186141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.186141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.186141 (E_RNA) where: Base-Base interactions energy: -174.817 where: short stacking energy: -90.063 Base-Backbone interact. energy: -0.589 local terms energy: -92.779933 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -240.025094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.025094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.025094 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -75.594 Base-Backbone interact. energy: 2.107 local terms energy: -86.495986 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -18.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -209.404743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.404743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.404743 (E_RNA) where: Base-Base interactions energy: -127.415 where: short stacking energy: -67.157 Base-Backbone interact. energy: 0.129 local terms energy: -82.118945 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -14.891 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: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -184.483750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.483750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.483750 (E_RNA) where: Base-Base interactions energy: -112.988 where: short stacking energy: -55.486 Base-Backbone interact. energy: 0.974 local terms energy: -72.469480 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -108.230501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.230501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.230501 (E_RNA) where: Base-Base interactions energy: -51.923 where: short stacking energy: -51.923 Base-Backbone interact. energy: -0.098 local terms energy: -56.209599 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -0.671 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: 10, replica: 4 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -129.455661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.455661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.455661 (E_RNA) where: Base-Base interactions energy: -70.625 where: short stacking energy: -27.535 Base-Backbone interact. energy: -0.199 local terms energy: -58.632017 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: 1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -354.182937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.182937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.182937 (E_RNA) where: Base-Base interactions energy: -249.406 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.002 local terms energy: -104.774732 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.707 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -339.734902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.734902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.734902 (E_RNA) where: Base-Base interactions energy: -231.656 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.058 local terms energy: -108.021854 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -29.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -288.174975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.174975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.174975 (E_RNA) where: Base-Base interactions energy: -182.439 where: short stacking energy: -91.649 Base-Backbone interact. energy: -0.006 local terms energy: -105.730189 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -28.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -286.740586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.740586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.740586 (E_RNA) where: Base-Base interactions energy: -191.905 where: short stacking energy: -79.604 Base-Backbone interact. energy: -0.071 local terms energy: -94.764445 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -248.942144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.942144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.942144 (E_RNA) where: Base-Base interactions energy: -168.101 where: short stacking energy: -80.056 Base-Backbone interact. energy: -0.038 local terms energy: -80.802498 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -21.145 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: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -252.134800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.134800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.134800 (E_RNA) where: Base-Base interactions energy: -162.942 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.183 local terms energy: -89.010053 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -195.947256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.947256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.947256 (E_RNA) where: Base-Base interactions energy: -113.610 where: short stacking energy: -45.128 Base-Backbone interact. energy: -0.642 local terms energy: -81.695851 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -12.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -201.217792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.217792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.217792 (E_RNA) where: Base-Base interactions energy: -117.755 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.080 local terms energy: -83.383534 where: bonds (distance) C4'-P energy: -17.347 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -15.469 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -137.190012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.190012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.190012 (E_RNA) where: Base-Base interactions energy: -74.187 where: short stacking energy: -42.891 Base-Backbone interact. energy: -0.045 local terms energy: -62.958691 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -4.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -140.438742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.438742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.438742 (E_RNA) where: Base-Base interactions energy: -76.487 where: short stacking energy: -32.937 Base-Backbone interact. energy: 2.070 local terms energy: -66.022175 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -11.740 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: 117 Temperature: 0.900000 Total energy: -348.601909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.601909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.601909 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -105.691 Base-Backbone interact. energy: -0.015 local terms energy: -106.556281 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -28.692 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: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -338.522902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.522902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.522902 (E_RNA) where: Base-Base interactions energy: -240.021 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.967 local terms energy: -97.535157 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -287.623370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.623370 (E_RNA) where: Base-Base interactions energy: -185.249 where: short stacking energy: -93.550 Base-Backbone interact. energy: -0.834 local terms energy: -101.541054 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -28.909 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: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -283.392971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.392971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.392971 (E_RNA) where: Base-Base interactions energy: -182.254 where: short stacking energy: -90.092 Base-Backbone interact. energy: -0.648 local terms energy: -100.490769 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -241.726204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.726204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.726204 (E_RNA) where: Base-Base interactions energy: -159.523 where: short stacking energy: -60.765 Base-Backbone interact. energy: -1.287 local terms energy: -80.916452 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -14.919 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: 117 Temperature: 1.150000 Total energy: -269.205948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.205948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.205948 (E_RNA) where: Base-Base interactions energy: -172.986 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.599 local terms energy: -95.620736 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -25.799 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: 6 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -189.527312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.527312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.527312 (E_RNA) where: Base-Base interactions energy: -117.860 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.438 local terms energy: -71.229929 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -10.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -157.427529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.427529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.427529 (E_RNA) where: Base-Base interactions energy: -89.024 where: short stacking energy: -45.807 Base-Backbone interact. energy: -0.209 local terms energy: -68.194875 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -10.170 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: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -185.559761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.559761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.559761 (E_RNA) where: Base-Base interactions energy: -101.235 where: short stacking energy: -56.421 Base-Backbone interact. energy: -0.489 local terms energy: -83.835525 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -18.532 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: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -89.335846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.335846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.335846 (E_RNA) where: Base-Base interactions energy: -27.511 where: short stacking energy: -27.511 Base-Backbone interact. energy: -0.182 local terms energy: -61.642564 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -20.597 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -5.313 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: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -351.786890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.786890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.786890 (E_RNA) where: Base-Base interactions energy: -242.689 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.319 local terms energy: -108.779182 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -32.312 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: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -345.422020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.422020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.422020 (E_RNA) where: Base-Base interactions energy: -238.955 where: short stacking energy: -100.814 Base-Backbone interact. energy: -0.116 local terms energy: -106.350966 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -25.848 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: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -277.303706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.303706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.303706 (E_RNA) where: Base-Base interactions energy: -181.961 where: short stacking energy: -86.180 Base-Backbone interact. energy: -0.210 local terms energy: -95.132310 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -285.054823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.054823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.054823 (E_RNA) where: Base-Base interactions energy: -195.624 where: short stacking energy: -94.439 Base-Backbone interact. energy: -0.174 local terms energy: -89.256850 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -274.093522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.093522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.093522 (E_RNA) where: Base-Base interactions energy: -180.194 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.068 local terms energy: -93.831840 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -19.894 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: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -221.351226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.351226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.351226 (E_RNA) where: Base-Base interactions energy: -140.861 where: short stacking energy: -68.961 Base-Backbone interact. energy: -0.173 local terms energy: -80.317184 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -196.288884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.288884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.288884 (E_RNA) where: Base-Base interactions energy: -120.989 where: short stacking energy: -63.391 Base-Backbone interact. energy: -0.186 local terms energy: -75.113890 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -11.679 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: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -192.796333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.796333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.796333 (E_RNA) where: Base-Base interactions energy: -126.282 where: short stacking energy: -58.093 Base-Backbone interact. energy: 0.783 local terms energy: -67.297353 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -171.363967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.363967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.363967 (E_RNA) where: Base-Base interactions energy: -95.042 where: short stacking energy: -45.519 Base-Backbone interact. energy: -0.197 local terms energy: -76.125742 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -8.460 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -96.242146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.242146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.242146 (E_RNA) where: Base-Base interactions energy: -34.241 where: short stacking energy: -32.601 Base-Backbone interact. energy: 0.130 local terms energy: -62.130912 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -7.266 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: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -351.100062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.100062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.100062 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -101.510 Base-Backbone interact. energy: -0.003 local terms energy: -108.117882 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -30.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -343.595808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.595808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.595808 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.467 local terms energy: -101.273577 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -277.079752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.079752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.079752 (E_RNA) where: Base-Base interactions energy: -178.950 where: short stacking energy: -85.079 Base-Backbone interact. energy: -0.411 local terms energy: -97.718771 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -21.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -289.157022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.157022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.157022 (E_RNA) where: Base-Base interactions energy: -185.411 where: short stacking energy: -96.235 Base-Backbone interact. energy: -0.007 local terms energy: -103.738733 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -30.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -278.712356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.712356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.712356 (E_RNA) where: Base-Base interactions energy: -180.554 where: short stacking energy: -91.758 Base-Backbone interact. energy: -0.044 local terms energy: -98.114244 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -236.785876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.785876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.785876 (E_RNA) where: Base-Base interactions energy: -152.131 where: short stacking energy: -65.752 Base-Backbone interact. energy: -0.135 local terms energy: -84.520244 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -16.583 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: 119 Temperature: 1.200000 Total energy: -190.263253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.263253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.263253 (E_RNA) where: Base-Base interactions energy: -110.697 where: short stacking energy: -59.558 Base-Backbone interact. energy: -0.297 local terms energy: -79.269024 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -177.059060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.059060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.059060 (E_RNA) where: Base-Base interactions energy: -103.489 where: short stacking energy: -43.838 Base-Backbone interact. energy: -0.437 local terms energy: -73.132434 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -9.521 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: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -181.981831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.981831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.981831 (E_RNA) where: Base-Base interactions energy: -104.729 where: short stacking energy: -45.226 Base-Backbone interact. energy: 0.310 local terms energy: -77.562303 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -8.801 tors. eta vs tors. theta energy: -9.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -104.812301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.812301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.812301 (E_RNA) where: Base-Base interactions energy: -48.132 where: short stacking energy: -32.794 Base-Backbone interact. energy: 1.893 local terms energy: -58.573995 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -2.387 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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -348.664883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.664883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.664883 (E_RNA) where: Base-Base interactions energy: -241.748 where: short stacking energy: -111.637 Base-Backbone interact. energy: -0.818 local terms energy: -106.098249 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -337.278881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.278881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.278881 (E_RNA) where: Base-Base interactions energy: -232.515 where: short stacking energy: -93.542 Base-Backbone interact. energy: -0.053 local terms energy: -104.710565 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -29.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -278.166334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.166334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.166334 (E_RNA) where: Base-Base interactions energy: -181.871 where: short stacking energy: -76.446 Base-Backbone interact. energy: -1.834 local terms energy: -94.461139 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -24.419 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -265.726488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.726488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.726488 (E_RNA) where: Base-Base interactions energy: -174.427 where: short stacking energy: -78.325 Base-Backbone interact. energy: -0.325 local terms energy: -90.974379 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -232.692688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.692688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.692688 (E_RNA) where: Base-Base interactions energy: -147.168 where: short stacking energy: -61.108 Base-Backbone interact. energy: -0.519 local terms energy: -85.005720 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -17.009 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: 120 Temperature: 1.150000 Total energy: -245.130629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.130629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.130629 (E_RNA) where: Base-Base interactions energy: -162.749 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.121 local terms energy: -82.260638 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -20.512 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: 6 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -180.105226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.105226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.105226 (E_RNA) where: Base-Base interactions energy: -111.449 where: short stacking energy: -52.941 Base-Backbone interact. energy: -0.257 local terms energy: -68.398989 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -2.549 tors. eta vs tors. theta energy: -12.152 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: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -166.028199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.028199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.028199 (E_RNA) where: Base-Base interactions energy: -93.267 where: short stacking energy: -62.360 Base-Backbone interact. energy: -0.693 local terms energy: -72.068090 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -187.916120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.916120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.916120 (E_RNA) where: Base-Base interactions energy: -110.063 where: short stacking energy: -53.671 Base-Backbone interact. energy: -0.662 local terms energy: -77.191290 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -9.848 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: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -112.757158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.757158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.757158 (E_RNA) where: Base-Base interactions energy: -50.915 where: short stacking energy: -38.098 Base-Backbone interact. energy: 1.094 local terms energy: -62.936094 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -7.603 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: 1, replica: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -346.857072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.857072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.857072 (E_RNA) where: Base-Base interactions energy: -239.476 where: short stacking energy: -102.544 Base-Backbone interact. energy: -0.039 local terms energy: -107.342058 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -26.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -348.805144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.805144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.805144 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -107.900 Base-Backbone interact. energy: -0.142 local terms energy: -101.655522 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -30.626 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: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -298.532796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.532796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.532796 (E_RNA) where: Base-Base interactions energy: -200.460 where: short stacking energy: -91.771 Base-Backbone interact. energy: -0.055 local terms energy: -98.017565 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -246.763162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.763162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.763162 (E_RNA) where: Base-Base interactions energy: -165.969 where: short stacking energy: -82.019 Base-Backbone interact. energy: -0.040 local terms energy: -80.753964 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -13.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -251.060410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.060410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.060410 (E_RNA) where: Base-Base interactions energy: -164.708 where: short stacking energy: -77.458 Base-Backbone interact. energy: -0.129 local terms energy: -86.223063 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -251.978791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.978791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.978791 (E_RNA) where: Base-Base interactions energy: -160.062 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.272 local terms energy: -91.645335 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -24.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -196.831299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.831299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.831299 (E_RNA) where: Base-Base interactions energy: -134.075 where: short stacking energy: -76.143 Base-Backbone interact. energy: -0.246 local terms energy: -62.510612 where: bonds (distance) C4'-P energy: -4.191 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -15.216 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: 121 Temperature: 1.250000 Total energy: -164.157294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.157294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.157294 (E_RNA) where: Base-Base interactions energy: -92.363 where: short stacking energy: -53.753 Base-Backbone interact. energy: 0.001 local terms energy: -71.795180 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -11.240 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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -198.962497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.962497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.962497 (E_RNA) where: Base-Base interactions energy: -124.081 where: short stacking energy: -69.430 Base-Backbone interact. energy: 3.115 local terms energy: -77.996513 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -13.243 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: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -105.259705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.259705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.259705 (E_RNA) where: Base-Base interactions energy: -36.406 where: short stacking energy: -35.741 Base-Backbone interact. energy: 4.648 local terms energy: -73.502289 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -354.341566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.341566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.341566 (E_RNA) where: Base-Base interactions energy: -241.283 where: short stacking energy: -108.058 Base-Backbone interact. energy: -0.157 local terms energy: -112.901670 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -338.382967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.382967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.382967 (E_RNA) where: Base-Base interactions energy: -236.933 where: short stacking energy: -103.684 Base-Backbone interact. energy: -0.219 local terms energy: -101.230701 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -28.931 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: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -300.532344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.532344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.532344 (E_RNA) where: Base-Base interactions energy: -201.749 where: short stacking energy: -91.010 Base-Backbone interact. energy: -0.220 local terms energy: -98.563442 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -21.936 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: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -241.422514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.422514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.422514 (E_RNA) where: Base-Base interactions energy: -159.373 where: short stacking energy: -76.200 Base-Backbone interact. energy: -0.402 local terms energy: -81.647916 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -15.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -268.840077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.840077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.840077 (E_RNA) where: Base-Base interactions energy: -171.026 where: short stacking energy: -83.032 Base-Backbone interact. energy: -0.707 local terms energy: -97.107005 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -23.510 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -249.168462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.168462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.168462 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -77.668 Base-Backbone interact. energy: 1.110 local terms energy: -83.543757 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -197.814471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.814471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.814471 (E_RNA) where: Base-Base interactions energy: -121.310 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.199 local terms energy: -76.305130 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -10.353 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: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -191.678296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.678296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.678296 (E_RNA) where: Base-Base interactions energy: -118.508 where: short stacking energy: -55.001 Base-Backbone interact. energy: -0.067 local terms energy: -73.103182 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -176.048762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.048762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.048762 (E_RNA) where: Base-Base interactions energy: -102.289 where: short stacking energy: -49.151 Base-Backbone interact. energy: -0.069 local terms energy: -73.691337 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -7.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -125.669525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.669525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.669525 (E_RNA) where: Base-Base interactions energy: -54.396 where: short stacking energy: -32.486 Base-Backbone interact. energy: 1.220 local terms energy: -72.494012 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -351.106511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.106511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.106511 (E_RNA) where: Base-Base interactions energy: -247.099 where: short stacking energy: -103.562 Base-Backbone interact. energy: -0.058 local terms energy: -103.948944 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -346.522861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.522861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.522861 (E_RNA) where: Base-Base interactions energy: -238.187 where: short stacking energy: -105.546 Base-Backbone interact. energy: -1.548 local terms energy: -106.788140 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -273.498322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.498322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.498322 (E_RNA) where: Base-Base interactions energy: -177.711 where: short stacking energy: -80.850 Base-Backbone interact. energy: 0.166 local terms energy: -95.953560 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -19.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -276.044981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.044981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.044981 (E_RNA) where: Base-Base interactions energy: -175.720 where: short stacking energy: -86.513 Base-Backbone interact. energy: -0.335 local terms energy: -99.990190 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -24.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -240.556563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.556563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.556563 (E_RNA) where: Base-Base interactions energy: -156.266 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.406 local terms energy: -83.883987 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -251.606312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.606312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.606312 (E_RNA) where: Base-Base interactions energy: -168.628 where: short stacking energy: -73.261 Base-Backbone interact. energy: 1.484 local terms energy: -84.462048 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -199.196014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.196014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.196014 (E_RNA) where: Base-Base interactions energy: -124.752 where: short stacking energy: -65.787 Base-Backbone interact. energy: 0.489 local terms energy: -74.933027 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -10.660 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -14.503 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -170.692606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.692606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.692606 (E_RNA) where: Base-Base interactions energy: -105.676 where: short stacking energy: -49.596 Base-Backbone interact. energy: -0.703 local terms energy: -64.313837 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -2.343 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: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -167.062020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.062020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.062020 (E_RNA) where: Base-Base interactions energy: -100.077 where: short stacking energy: -46.432 Base-Backbone interact. energy: -0.183 local terms energy: -66.802439 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -127.877949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.877949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.877949 (E_RNA) where: Base-Base interactions energy: -71.833 where: short stacking energy: -35.262 Base-Backbone interact. energy: -0.202 local terms energy: -55.843092 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -9.500 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -2.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -354.866239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.866239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.866239 (E_RNA) where: Base-Base interactions energy: -246.115 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.123 local terms energy: -108.628283 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -337.090073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.090073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.090073 (E_RNA) where: Base-Base interactions energy: -232.580 where: short stacking energy: -103.160 Base-Backbone interact. energy: -0.006 local terms energy: -104.503453 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -31.855 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: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -291.116617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.116617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.116617 (E_RNA) where: Base-Base interactions energy: -190.147 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.221 local terms energy: -100.748125 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -271.565505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.565505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.565505 (E_RNA) where: Base-Base interactions energy: -172.737 where: short stacking energy: -91.850 Base-Backbone interact. energy: -0.103 local terms energy: -98.725413 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -251.799259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.799259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.799259 (E_RNA) where: Base-Base interactions energy: -167.617 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.215 local terms energy: -83.967689 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -19.381 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -241.403897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.403897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.403897 (E_RNA) where: Base-Base interactions energy: -158.491 where: short stacking energy: -66.736 Base-Backbone interact. energy: -0.226 local terms energy: -82.687288 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -13.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -196.015695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.015695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.015695 (E_RNA) where: Base-Base interactions energy: -121.562 where: short stacking energy: -51.398 Base-Backbone interact. energy: -0.131 local terms energy: -74.322870 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -169.439018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.439018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.439018 (E_RNA) where: Base-Base interactions energy: -93.685 where: short stacking energy: -54.110 Base-Backbone interact. energy: -0.024 local terms energy: -75.730496 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -5.710 tors. eta vs tors. theta energy: -12.563 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: 9, replica: 2 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -106.710790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.710790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.710790 (E_RNA) where: Base-Base interactions energy: -41.799 where: short stacking energy: -40.503 Base-Backbone interact. energy: 2.557 local terms energy: -67.468822 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.373 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: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -156.554000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.554000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.554000 (E_RNA) where: Base-Base interactions energy: -96.127 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.259 local terms energy: -60.167271 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -7.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -350.723843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.723843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.723843 (E_RNA) where: Base-Base interactions energy: -242.982 where: short stacking energy: -104.276 Base-Backbone interact. energy: -0.603 local terms energy: -107.138066 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -333.787710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.787710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.787710 (E_RNA) where: Base-Base interactions energy: -230.407 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.720 local terms energy: -102.660339 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -284.565328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.565328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.565328 (E_RNA) where: Base-Base interactions energy: -191.746 where: short stacking energy: -98.617 Base-Backbone interact. energy: -0.023 local terms energy: -92.796832 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -260.874215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.874215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.874215 (E_RNA) where: Base-Base interactions energy: -171.957 where: short stacking energy: -81.170 Base-Backbone interact. energy: -0.135 local terms energy: -88.782409 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -272.967771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.967771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.967771 (E_RNA) where: Base-Base interactions energy: -178.907 where: short stacking energy: -86.721 Base-Backbone interact. energy: -1.266 local terms energy: -92.794319 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -22.988 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -223.077582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.077582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.077582 (E_RNA) where: Base-Base interactions energy: -147.561 where: short stacking energy: -62.063 Base-Backbone interact. energy: -0.342 local terms energy: -75.175156 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -11.342 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -201.838574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.838574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.838574 (E_RNA) where: Base-Base interactions energy: -131.744 where: short stacking energy: -68.217 Base-Backbone interact. energy: 0.014 local terms energy: -70.109378 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -10.685 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -179.123187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.123187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.123187 (E_RNA) where: Base-Base interactions energy: -105.621 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.766 local terms energy: -72.736064 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -108.894438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.894438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.894438 (E_RNA) where: Base-Base interactions energy: -44.628 where: short stacking energy: -38.146 Base-Backbone interact. energy: -0.523 local terms energy: -63.743283 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: 0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -113.723008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.723008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.723008 (E_RNA) where: Base-Base interactions energy: -56.095 where: short stacking energy: -32.720 Base-Backbone interact. energy: 0.773 local terms energy: -58.400685 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: 1.688 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: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -346.000688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.000688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.000688 (E_RNA) where: Base-Base interactions energy: -240.886 where: short stacking energy: -98.770 Base-Backbone interact. energy: -0.045 local terms energy: -105.069478 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -27.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -348.047028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.047028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.047028 (E_RNA) where: Base-Base interactions energy: -246.289 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.178 local terms energy: -101.580257 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -30.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -288.048179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.048179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.048179 (E_RNA) where: Base-Base interactions energy: -190.901 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.031 local terms energy: -97.116191 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -27.066 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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -264.329838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.329838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.329838 (E_RNA) where: Base-Base interactions energy: -181.088 where: short stacking energy: -72.801 Base-Backbone interact. energy: 1.818 local terms energy: -85.059737 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -15.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -268.260368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.260368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.260368 (E_RNA) where: Base-Base interactions energy: -180.072 where: short stacking energy: -90.287 Base-Backbone interact. energy: -0.108 local terms energy: -88.080520 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -233.490187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.490187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.490187 (E_RNA) where: Base-Base interactions energy: -151.583 where: short stacking energy: -68.125 Base-Backbone interact. energy: 0.088 local terms energy: -81.995978 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -188.606163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.606163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.606163 (E_RNA) where: Base-Base interactions energy: -115.981 where: short stacking energy: -60.711 Base-Backbone interact. energy: -1.429 local terms energy: -71.195860 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -198.357642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.357642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.357642 (E_RNA) where: Base-Base interactions energy: -113.662 where: short stacking energy: -55.929 Base-Backbone interact. energy: -0.915 local terms energy: -83.781160 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -94.129148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.129148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.129148 (E_RNA) where: Base-Base interactions energy: -31.827 where: short stacking energy: -31.827 Base-Backbone interact. energy: -0.653 local terms energy: -61.649201 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -3.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -98.499315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.499315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.499315 (E_RNA) where: Base-Base interactions energy: -35.388 where: short stacking energy: -34.995 Base-Backbone interact. energy: -0.373 local terms energy: -62.739089 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: 0.389 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: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -342.828430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.828430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.828430 (E_RNA) where: Base-Base interactions energy: -236.410 where: short stacking energy: -103.799 Base-Backbone interact. energy: -0.012 local terms energy: -106.405778 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -337.800457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.800457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.800457 (E_RNA) where: Base-Base interactions energy: -235.471 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.016 local terms energy: -102.313575 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -282.533292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.533292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.533292 (E_RNA) where: Base-Base interactions energy: -188.684 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.023 local terms energy: -93.826104 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -23.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -273.758594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.758594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.758594 (E_RNA) where: Base-Base interactions energy: -180.491 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.250 local terms energy: -93.017303 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -243.371796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.371796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.371796 (E_RNA) where: Base-Base interactions energy: -165.159 where: short stacking energy: -80.414 Base-Backbone interact. energy: -0.160 local terms energy: -78.053178 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -9.904 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -227.359894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.359894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.359894 (E_RNA) where: Base-Base interactions energy: -143.846 where: short stacking energy: -68.465 Base-Backbone interact. energy: -0.389 local terms energy: -83.125047 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -16.819 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: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -226.303629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.303629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.303629 (E_RNA) where: Base-Base interactions energy: -140.877 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.076 local terms energy: -85.351257 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -15.483 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: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -203.921639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.921639 (E_RNA) where: Base-Base interactions energy: -133.269 where: short stacking energy: -63.433 Base-Backbone interact. energy: -1.003 local terms energy: -69.648949 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -5.172 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: 9, replica: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -103.985682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.985682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.985682 (E_RNA) where: Base-Base interactions energy: -35.995 where: short stacking energy: -34.696 Base-Backbone interact. energy: -0.111 local terms energy: -67.880028 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -8.910 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -104.499379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.499379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.499379 (E_RNA) where: Base-Base interactions energy: -41.472 where: short stacking energy: -39.542 Base-Backbone interact. energy: -0.400 local terms energy: -62.627241 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -345.338369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.338369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.338369 (E_RNA) where: Base-Base interactions energy: -242.130 where: short stacking energy: -101.755 Base-Backbone interact. energy: -0.400 local terms energy: -102.808481 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -345.036268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.036268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.036268 (E_RNA) where: Base-Base interactions energy: -247.376 where: short stacking energy: -103.913 Base-Backbone interact. energy: -0.586 local terms energy: -97.074333 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -28.855 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -277.981225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.981225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.981225 (E_RNA) where: Base-Base interactions energy: -176.516 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.026 local terms energy: -101.439723 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -22.006 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -278.626323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.626323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.626323 (E_RNA) where: Base-Base interactions energy: -181.012 where: short stacking energy: -87.943 Base-Backbone interact. energy: -0.306 local terms energy: -97.308683 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -231.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.439447 (E_RNA) where: Base-Base interactions energy: -137.623 where: short stacking energy: -63.532 Base-Backbone interact. energy: -0.520 local terms energy: -93.297259 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -250.502718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.502718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.502718 (E_RNA) where: Base-Base interactions energy: -165.174 where: short stacking energy: -71.678 Base-Backbone interact. energy: 0.871 local terms energy: -86.199801 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -221.689017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.689017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.689017 (E_RNA) where: Base-Base interactions energy: -145.126 where: short stacking energy: -65.010 Base-Backbone interact. energy: -0.581 local terms energy: -75.982310 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -11.941 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: 128 Temperature: 1.250000 Total energy: -192.089940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.089940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.089940 (E_RNA) where: Base-Base interactions energy: -111.163 where: short stacking energy: -53.682 Base-Backbone interact. energy: -0.117 local terms energy: -80.809975 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -7.208 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -125.427139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.427139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.427139 (E_RNA) where: Base-Base interactions energy: -69.162 where: short stacking energy: -34.542 Base-Backbone interact. energy: 1.127 local terms energy: -57.391942 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -105.789149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.789149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.789149 (E_RNA) where: Base-Base interactions energy: -42.815 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.197 local terms energy: -62.776917 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: 2.469 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: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -349.641218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.641218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.641218 (E_RNA) where: Base-Base interactions energy: -241.012 where: short stacking energy: -104.058 Base-Backbone interact. energy: -1.054 local terms energy: -107.575450 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -30.324 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -342.494402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.494402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.494402 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -104.343 Base-Backbone interact. energy: -0.021 local terms energy: -111.931732 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -30.843 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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -264.931708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.931708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.931708 (E_RNA) where: Base-Base interactions energy: -178.273 where: short stacking energy: -81.583 Base-Backbone interact. energy: -1.179 local terms energy: -85.479586 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -23.666 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: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -275.008139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.008139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.008139 (E_RNA) where: Base-Base interactions energy: -190.482 where: short stacking energy: -97.296 Base-Backbone interact. energy: -1.324 local terms energy: -83.202327 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -23.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -246.826467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.826467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.826467 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.045 local terms energy: -84.927702 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -17.108 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -245.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661422 (E_RNA) where: Base-Base interactions energy: -157.002 where: short stacking energy: -67.786 Base-Backbone interact. energy: -0.045 local terms energy: -88.613738 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -14.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -225.479787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.479787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.479787 (E_RNA) where: Base-Base interactions energy: -142.086 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.168 local terms energy: -83.226104 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -10.569 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: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -185.517504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.517504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.517504 (E_RNA) where: Base-Base interactions energy: -109.369 where: short stacking energy: -60.286 Base-Backbone interact. energy: -0.131 local terms energy: -76.017631 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -11.875 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: 2 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -108.150160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.150160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.150160 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -43.562 Base-Backbone interact. energy: -0.054 local terms energy: -64.534059 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -4.716 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: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -102.873459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.873459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.873459 (E_RNA) where: Base-Base interactions energy: -43.800 where: short stacking energy: -31.104 Base-Backbone interact. energy: 1.730 local terms energy: -60.803512 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -5.353 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -346.597709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.597709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.597709 (E_RNA) where: Base-Base interactions energy: -245.080 where: short stacking energy: -100.856 Base-Backbone interact. energy: 0.697 local terms energy: -102.214747 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -32.303 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -339.791504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.791504 (E_RNA) where: Base-Base interactions energy: -234.925 where: short stacking energy: -104.130 Base-Backbone interact. energy: -0.204 local terms energy: -104.662883 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -284.627962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.627962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.627962 (E_RNA) where: Base-Base interactions energy: -188.081 where: short stacking energy: -89.961 Base-Backbone interact. energy: -0.343 local terms energy: -96.203372 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -23.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -270.726259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.726259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.726259 (E_RNA) where: Base-Base interactions energy: -178.272 where: short stacking energy: -73.074 Base-Backbone interact. energy: -0.129 local terms energy: -92.324651 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -20.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -251.655575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.655575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.655575 (E_RNA) where: Base-Base interactions energy: -162.991 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.853 local terms energy: -87.811923 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -19.759 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: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -227.712554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.712554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.712554 (E_RNA) where: Base-Base interactions energy: -141.735 where: short stacking energy: -73.806 Base-Backbone interact. energy: -0.172 local terms energy: -85.805784 where: bonds (distance) C4'-P energy: -18.838 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -17.341 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -216.192088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.192088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.192088 (E_RNA) where: Base-Base interactions energy: -147.504 where: short stacking energy: -59.999 Base-Backbone interact. energy: -0.626 local terms energy: -68.062522 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -3.012 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -180.974051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.974051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.974051 (E_RNA) where: Base-Base interactions energy: -104.691 where: short stacking energy: -54.067 Base-Backbone interact. energy: 1.115 local terms energy: -77.398063 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -111.613050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.613050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.613050 (E_RNA) where: Base-Base interactions energy: -37.435 where: short stacking energy: -37.435 Base-Backbone interact. energy: -0.254 local terms energy: -73.924841 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -6.829 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -100.730137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.730137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.730137 (E_RNA) where: Base-Base interactions energy: -41.858 where: short stacking energy: -26.818 Base-Backbone interact. energy: -0.268 local terms energy: -58.604191 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -5.538 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -346.285173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.285173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.285173 (E_RNA) where: Base-Base interactions energy: -245.107 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.122 local terms energy: -101.056754 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -27.554 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: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -338.544205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.544205 (E_RNA) where: Base-Base interactions energy: -234.867 where: short stacking energy: -98.408 Base-Backbone interact. energy: -0.002 local terms energy: -103.674967 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -30.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -278.790504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.790504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.790504 (E_RNA) where: Base-Base interactions energy: -180.146 where: short stacking energy: -84.298 Base-Backbone interact. energy: -0.265 local terms energy: -98.379484 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -264.865864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.865864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.865864 (E_RNA) where: Base-Base interactions energy: -173.836 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.049 local terms energy: -90.980199 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -19.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -268.910489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.910489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.910489 (E_RNA) where: Base-Base interactions energy: -171.245 where: short stacking energy: -78.949 Base-Backbone interact. energy: -0.656 local terms energy: -97.010255 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -234.615534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.615534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.615534 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.009 local terms energy: -77.460542 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -15.890 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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -242.026249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.026249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.026249 (E_RNA) where: Base-Base interactions energy: -162.247 where: short stacking energy: -71.613 Base-Backbone interact. energy: 1.195 local terms energy: -80.974420 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -18.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -176.497428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.497428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.497428 (E_RNA) where: Base-Base interactions energy: -108.952 where: short stacking energy: -53.381 Base-Backbone interact. energy: -0.073 local terms energy: -67.473075 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -101.803419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.803419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.803419 (E_RNA) where: Base-Base interactions energy: -42.274 where: short stacking energy: -33.170 Base-Backbone interact. energy: -0.419 local terms energy: -59.110743 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -5.535 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -92.074273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.074273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.074273 (E_RNA) where: Base-Base interactions energy: -39.135 where: short stacking energy: -33.767 Base-Backbone interact. energy: -0.151 local terms energy: -52.787876 where: bonds (distance) C4'-P energy: -11.363 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -8.535 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: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -348.167842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.167842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.167842 (E_RNA) where: Base-Base interactions energy: -247.351 where: short stacking energy: -100.599 Base-Backbone interact. energy: -1.104 local terms energy: -99.712917 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -340.071624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.071624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.071624 (E_RNA) where: Base-Base interactions energy: -230.166 where: short stacking energy: -98.937 Base-Backbone interact. energy: -1.028 local terms energy: -108.878075 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -284.276912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.276912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.276912 (E_RNA) where: Base-Base interactions energy: -187.800 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.040 local terms energy: -96.437502 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -25.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -259.605110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.605110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.605110 (E_RNA) where: Base-Base interactions energy: -181.896 where: short stacking energy: -73.762 Base-Backbone interact. energy: -0.285 local terms energy: -77.424271 where: bonds (distance) C4'-P energy: -10.445 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -14.200 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -265.016142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.016142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.016142 (E_RNA) where: Base-Base interactions energy: -173.413 where: short stacking energy: -77.071 Base-Backbone interact. energy: -0.628 local terms energy: -90.974935 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -199.681007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.681007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.681007 (E_RNA) where: Base-Base interactions energy: -115.093 where: short stacking energy: -64.605 Base-Backbone interact. energy: -0.634 local terms energy: -83.953161 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -14.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -233.220691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.220691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.220691 (E_RNA) where: Base-Base interactions energy: -150.102 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.009 local terms energy: -83.109050 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -18.591 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: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -177.688663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.688663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.688663 (E_RNA) where: Base-Base interactions energy: -100.094 where: short stacking energy: -47.282 Base-Backbone interact. energy: -0.205 local terms energy: -77.390313 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -105.179745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.179745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.179745 (E_RNA) where: Base-Base interactions energy: -38.049 where: short stacking energy: -37.773 Base-Backbone interact. energy: -0.393 local terms energy: -66.737764 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -3.954 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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -111.749986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.749986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.749986 (E_RNA) where: Base-Base interactions energy: -43.706 where: short stacking energy: -39.918 Base-Backbone interact. energy: -0.379 local terms energy: -67.665227 where: bonds (distance) C4'-P energy: -8.508 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -10.727 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: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -356.333553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.333553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.333553 (E_RNA) where: Base-Base interactions energy: -250.946 where: short stacking energy: -104.287 Base-Backbone interact. energy: -1.358 local terms energy: -104.029708 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -346.777898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.777898 (E_RNA) where: Base-Base interactions energy: -244.724 where: short stacking energy: -107.145 Base-Backbone interact. energy: -1.392 local terms energy: -100.661717 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -278.672517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.672517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.672517 (E_RNA) where: Base-Base interactions energy: -183.242 where: short stacking energy: -92.554 Base-Backbone interact. energy: -0.430 local terms energy: -95.000590 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -263.329705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.329705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.329705 (E_RNA) where: Base-Base interactions energy: -175.362 where: short stacking energy: -72.291 Base-Backbone interact. energy: -1.347 local terms energy: -86.620881 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: -16.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -259.585194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.585194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.585194 (E_RNA) where: Base-Base interactions energy: -164.913 where: short stacking energy: -80.023 Base-Backbone interact. energy: -0.188 local terms energy: -94.484384 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -196.216363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.216363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.216363 (E_RNA) where: Base-Base interactions energy: -115.012 where: short stacking energy: -42.799 Base-Backbone interact. energy: 0.639 local terms energy: -81.843862 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -8.133 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: 7, replica: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -209.606901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.606901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.606901 (E_RNA) where: Base-Base interactions energy: -125.527 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.056 local terms energy: -84.024017 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -181.894049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.894049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.894049 (E_RNA) where: Base-Base interactions energy: -111.721 where: short stacking energy: -52.410 Base-Backbone interact. energy: -1.114 local terms energy: -69.059201 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -105.503431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.503431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.503431 (E_RNA) where: Base-Base interactions energy: -42.327 where: short stacking energy: -33.103 Base-Backbone interact. energy: -0.122 local terms energy: -63.054787 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -6.304 tors. eta vs tors. theta energy: -6.067 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -102.729119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.729119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.729119 (E_RNA) where: Base-Base interactions energy: -39.670 where: short stacking energy: -36.720 Base-Backbone interact. energy: -0.451 local terms energy: -62.608915 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -348.348413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.348413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.348413 (E_RNA) where: Base-Base interactions energy: -241.294 where: short stacking energy: -106.267 Base-Backbone interact. energy: -0.001 local terms energy: -107.053744 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -30.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -346.869162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.869162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.869162 (E_RNA) where: Base-Base interactions energy: -243.108 where: short stacking energy: -104.465 Base-Backbone interact. energy: -0.291 local terms energy: -103.470372 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -285.132311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.132311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.132311 (E_RNA) where: Base-Base interactions energy: -192.257 where: short stacking energy: -85.825 Base-Backbone interact. energy: -1.004 local terms energy: -91.870724 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -267.899666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.899666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.899666 (E_RNA) where: Base-Base interactions energy: -174.282 where: short stacking energy: -78.395 Base-Backbone interact. energy: -0.335 local terms energy: -93.282428 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -19.878 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: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -268.288881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.288881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.288881 (E_RNA) where: Base-Base interactions energy: -176.944 where: short stacking energy: -73.902 Base-Backbone interact. energy: 1.024 local terms energy: -92.368782 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -19.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -141.375803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.375803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.375803 (E_RNA) where: Base-Base interactions energy: -66.891 where: short stacking energy: -44.625 Base-Backbone interact. energy: -0.049 local terms energy: -74.435582 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -8.612 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: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -204.541548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.541548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.541548 (E_RNA) where: Base-Base interactions energy: -125.745 where: short stacking energy: -71.068 Base-Backbone interact. energy: -0.658 local terms energy: -78.138622 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -14.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -187.717011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.717011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.717011 (E_RNA) where: Base-Base interactions energy: -109.850 where: short stacking energy: -56.413 Base-Backbone interact. energy: -0.119 local terms energy: -77.748302 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -17.263 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: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -101.323311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.323311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.323311 (E_RNA) where: Base-Base interactions energy: -39.003 where: short stacking energy: -35.551 Base-Backbone interact. energy: -0.140 local terms energy: -62.180221 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -13.786 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: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -126.497411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.497411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.497411 (E_RNA) where: Base-Base interactions energy: -63.672 where: short stacking energy: -36.559 Base-Backbone interact. energy: 0.761 local terms energy: -63.585999 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -5.151 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -349.054180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.054180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.054180 (E_RNA) where: Base-Base interactions energy: -246.324 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.017 local terms energy: -102.713451 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -343.782838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.782838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.782838 (E_RNA) where: Base-Base interactions energy: -232.345 where: short stacking energy: -96.518 Base-Backbone interact. energy: -0.434 local terms energy: -111.003171 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -272.392174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.392174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.392174 (E_RNA) where: Base-Base interactions energy: -185.789 where: short stacking energy: -82.433 Base-Backbone interact. energy: 0.679 local terms energy: -87.282834 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -20.467 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -279.497584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.497584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.497584 (E_RNA) where: Base-Base interactions energy: -176.159 where: short stacking energy: -84.809 Base-Backbone interact. energy: -0.817 local terms energy: -102.521850 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -260.695380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.695380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.695380 (E_RNA) where: Base-Base interactions energy: -169.612 where: short stacking energy: -85.565 Base-Backbone interact. energy: -0.174 local terms energy: -90.909451 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -19.815 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: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -195.235782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.235782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.235782 (E_RNA) where: Base-Base interactions energy: -115.657 where: short stacking energy: -56.876 Base-Backbone interact. energy: -0.323 local terms energy: -79.255870 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -10.894 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: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -154.072539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.072539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.072539 (E_RNA) where: Base-Base interactions energy: -84.345 where: short stacking energy: -57.071 Base-Backbone interact. energy: -0.096 local terms energy: -69.630941 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -115.850404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.850404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.850404 (E_RNA) where: Base-Base interactions energy: -51.630 where: short stacking energy: -30.864 Base-Backbone interact. energy: 0.390 local terms energy: -64.610322 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -6.777 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: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -179.691917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.691917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.691917 (E_RNA) where: Base-Base interactions energy: -114.811 where: short stacking energy: -57.666 Base-Backbone interact. energy: -0.384 local terms energy: -64.497836 where: bonds (distance) C4'-P energy: -7.332 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -106.769494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.769494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.769494 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -37.502 Base-Backbone interact. energy: -0.146 local terms energy: -69.121537 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -14.099 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -351.485478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.485478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.485478 (E_RNA) where: Base-Base interactions energy: -236.857 where: short stacking energy: -105.769 Base-Backbone interact. energy: -0.130 local terms energy: -114.498633 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -334.379442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.379442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.379442 (E_RNA) where: Base-Base interactions energy: -231.266 where: short stacking energy: -99.677 Base-Backbone interact. energy: -0.003 local terms energy: -103.111053 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -268.833110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.833110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.833110 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.507 local terms energy: -91.569043 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -18.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -282.883362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.883362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.883362 (E_RNA) where: Base-Base interactions energy: -187.453 where: short stacking energy: -99.388 Base-Backbone interact. energy: -0.614 local terms energy: -94.816379 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -271.185849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.185849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.185849 (E_RNA) where: Base-Base interactions energy: -172.085 where: short stacking energy: -80.349 Base-Backbone interact. energy: -0.022 local terms energy: -99.079591 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -25.783 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: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -194.094501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.094501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.094501 (E_RNA) where: Base-Base interactions energy: -112.839 where: short stacking energy: -59.748 Base-Backbone interact. energy: -0.122 local terms energy: -81.133176 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -114.426599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.426599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.426599 (E_RNA) where: Base-Base interactions energy: -46.661 where: short stacking energy: -45.499 Base-Backbone interact. energy: -0.037 local terms energy: -67.728170 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -12.050 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: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -127.228327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.228327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.228327 (E_RNA) where: Base-Base interactions energy: -60.913 where: short stacking energy: -39.453 Base-Backbone interact. energy: -0.568 local terms energy: -65.747124 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -14.353 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -5.230 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -180.147576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.147576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.147576 (E_RNA) where: Base-Base interactions energy: -117.140 where: short stacking energy: -58.061 Base-Backbone interact. energy: -0.397 local terms energy: -62.610843 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -111.226816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.226816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.226816 (E_RNA) where: Base-Base interactions energy: -38.325 where: short stacking energy: -38.325 Base-Backbone interact. energy: -0.002 local terms energy: -72.899252 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -351.995414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.995414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.995414 (E_RNA) where: Base-Base interactions energy: -238.237 where: short stacking energy: -103.070 Base-Backbone interact. energy: -0.007 local terms energy: -113.751601 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -337.599169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.599169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.599169 (E_RNA) where: Base-Base interactions energy: -241.023 where: short stacking energy: -102.639 Base-Backbone interact. energy: -0.003 local terms energy: -96.573138 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -262.489691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.489691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.489691 (E_RNA) where: Base-Base interactions energy: -171.943 where: short stacking energy: -70.924 Base-Backbone interact. energy: -0.057 local terms energy: -90.490383 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -15.678 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: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -276.549184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.549184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.549184 (E_RNA) where: Base-Base interactions energy: -176.373 where: short stacking energy: -76.203 Base-Backbone interact. energy: -1.121 local terms energy: -99.054995 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -23.711 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: 1 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -281.640910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.640910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.640910 (E_RNA) where: Base-Base interactions energy: -182.696 where: short stacking energy: -93.142 Base-Backbone interact. energy: -0.091 local terms energy: -98.853830 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -225.600562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.600562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.600562 (E_RNA) where: Base-Base interactions energy: -132.621 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.026 local terms energy: -92.952775 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -133.553494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.553494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.553494 (E_RNA) where: Base-Base interactions energy: -67.112 where: short stacking energy: -54.079 Base-Backbone interact. energy: -1.163 local terms energy: -65.278193 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -9.268 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -7.582 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -195.560573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.560573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.560573 (E_RNA) where: Base-Base interactions energy: -134.580 where: short stacking energy: -63.510 Base-Backbone interact. energy: 0.378 local terms energy: -61.359441 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -10.308 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -112.034247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.034247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.034247 (E_RNA) where: Base-Base interactions energy: -57.521 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.081 local terms energy: -54.431881 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -11.483 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -95.043445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.043445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.043445 (E_RNA) where: Base-Base interactions energy: -39.985 where: short stacking energy: -35.236 Base-Backbone interact. energy: -0.810 local terms energy: -54.247638 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -6.800 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -351.386997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.386997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.386997 (E_RNA) where: Base-Base interactions energy: -244.275 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.060 local terms energy: -107.052951 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -341.351677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.351677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.351677 (E_RNA) where: Base-Base interactions energy: -234.734 where: short stacking energy: -97.423 Base-Backbone interact. energy: -1.142 local terms energy: -105.475508 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -285.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.200419 (E_RNA) where: Base-Base interactions energy: -183.125 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.792 local terms energy: -101.282880 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -25.196 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -251.004550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.004550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.004550 (E_RNA) where: Base-Base interactions energy: -163.339 where: short stacking energy: -67.574 Base-Backbone interact. energy: -0.989 local terms energy: -86.676032 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -17.641 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: 1 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -272.033809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.033809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.033809 (E_RNA) where: Base-Base interactions energy: -174.262 where: short stacking energy: -83.888 Base-Backbone interact. energy: -0.078 local terms energy: -97.694036 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -23.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -220.992740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.992740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.992740 (E_RNA) where: Base-Base interactions energy: -139.900 where: short stacking energy: -62.662 Base-Backbone interact. energy: 0.234 local terms energy: -81.326860 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -12.906 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -181.608356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.608356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.608356 (E_RNA) where: Base-Base interactions energy: -117.736 where: short stacking energy: -60.043 Base-Backbone interact. energy: 0.477 local terms energy: -64.349173 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -7.582 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: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -127.225812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.225812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.225812 (E_RNA) where: Base-Base interactions energy: -62.452 where: short stacking energy: -45.984 Base-Backbone interact. energy: -0.028 local terms energy: -64.745567 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -10.742 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: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -89.685405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.685405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.685405 (E_RNA) where: Base-Base interactions energy: -31.866 where: short stacking energy: -31.257 Base-Backbone interact. energy: 0.272 local terms energy: -58.091053 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -10.105 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: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -91.458326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.458326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.458326 (E_RNA) where: Base-Base interactions energy: -34.283 where: short stacking energy: -22.750 Base-Backbone interact. energy: -0.525 local terms energy: -56.650377 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -9.328 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: 5.416 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: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -347.373595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.373595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.373595 (E_RNA) where: Base-Base interactions energy: -246.194 where: short stacking energy: -107.057 Base-Backbone interact. energy: -0.291 local terms energy: -100.889333 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -343.812652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.812652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.812652 (E_RNA) where: Base-Base interactions energy: -232.657 where: short stacking energy: -91.184 Base-Backbone interact. energy: -1.181 local terms energy: -109.974800 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -25.932 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: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -289.388811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.388811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.388811 (E_RNA) where: Base-Base interactions energy: -192.689 where: short stacking energy: -97.007 Base-Backbone interact. energy: -0.107 local terms energy: -96.593705 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -19.953 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -286.170636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.170636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.170636 (E_RNA) where: Base-Base interactions energy: -197.421 where: short stacking energy: -84.912 Base-Backbone interact. energy: 1.820 local terms energy: -90.569656 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -22.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -261.332247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.332247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.332247 (E_RNA) where: Base-Base interactions energy: -184.413 where: short stacking energy: -84.512 Base-Backbone interact. energy: -0.069 local terms energy: -76.849487 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -15.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -216.806896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.806896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.806896 (E_RNA) where: Base-Base interactions energy: -146.967 where: short stacking energy: -51.003 Base-Backbone interact. energy: -0.517 local terms energy: -69.323184 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -194.813177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.813177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.813177 (E_RNA) where: Base-Base interactions energy: -117.890 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.006 local terms energy: -76.917326 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -15.606 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: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -110.389911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.389911 (E_RNA) where: Base-Base interactions energy: -49.707 where: short stacking energy: -40.626 Base-Backbone interact. energy: -0.301 local terms energy: -60.381889 where: bonds (distance) C4'-P energy: -10.253 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -104.730738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.730738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.730738 (E_RNA) where: Base-Base interactions energy: -32.860 where: short stacking energy: -32.860 Base-Backbone interact. energy: -0.678 local terms energy: -71.192575 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -11.729 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: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -118.582468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.582468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.582468 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -34.904 Base-Backbone interact. energy: -0.119 local terms energy: -65.983570 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -6.124 tors. eta vs tors. theta energy: -4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -348.604767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.604767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.604767 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -110.535 Base-Backbone interact. energy: -0.001 local terms energy: -109.829323 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -31.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -345.563444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.563444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.563444 (E_RNA) where: Base-Base interactions energy: -239.523 where: short stacking energy: -107.463 Base-Backbone interact. energy: -0.092 local terms energy: -105.949079 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -31.142 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: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -287.029959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.029959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.029959 (E_RNA) where: Base-Base interactions energy: -191.150 where: short stacking energy: -101.986 Base-Backbone interact. energy: -0.031 local terms energy: -95.848801 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -280.135563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.135563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.135563 (E_RNA) where: Base-Base interactions energy: -193.624 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.157 local terms energy: -86.355148 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -261.223645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.223645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.223645 (E_RNA) where: Base-Base interactions energy: -172.260 where: short stacking energy: -79.433 Base-Backbone interact. energy: -0.083 local terms energy: -88.880767 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -18.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -221.935682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.935682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.935682 (E_RNA) where: Base-Base interactions energy: -138.996 where: short stacking energy: -58.581 Base-Backbone interact. energy: -0.245 local terms energy: -82.695204 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -128.560101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.560101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.560101 (E_RNA) where: Base-Base interactions energy: -53.192 where: short stacking energy: -52.467 Base-Backbone interact. energy: -0.927 local terms energy: -74.441243 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -192.535941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.535941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.535941 (E_RNA) where: Base-Base interactions energy: -115.136 where: short stacking energy: -59.073 Base-Backbone interact. energy: -0.603 local terms energy: -76.797191 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -120.608093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.608093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.608093 (E_RNA) where: Base-Base interactions energy: -50.539 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.089 local terms energy: -69.980023 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -13.279 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -10.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -102.781229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.781229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.781229 (E_RNA) where: Base-Base interactions energy: -39.732 where: short stacking energy: -38.979 Base-Backbone interact. energy: -0.112 local terms energy: -62.938031 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -9.631 flat angles C4'-P-C4' energy: -10.977 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -13.033 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: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -344.545895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.545895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.545895 (E_RNA) where: Base-Base interactions energy: -246.353 where: short stacking energy: -112.747 Base-Backbone interact. energy: -1.184 local terms energy: -97.008863 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -30.239 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: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -339.254446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.254446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.254446 (E_RNA) where: Base-Base interactions energy: -234.784 where: short stacking energy: -101.430 Base-Backbone interact. energy: -0.017 local terms energy: -104.453697 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -27.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -289.442572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.442572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.442572 (E_RNA) where: Base-Base interactions energy: -184.255 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.494 local terms energy: -104.693741 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -277.851453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.851453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.851453 (E_RNA) where: Base-Base interactions energy: -172.722 where: short stacking energy: -88.403 Base-Backbone interact. energy: -0.292 local terms energy: -104.837927 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -25.569 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: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -262.841381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.841381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.841381 (E_RNA) where: Base-Base interactions energy: -170.029 where: short stacking energy: -74.237 Base-Backbone interact. energy: 0.807 local terms energy: -93.619569 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -238.598775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.598775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.598775 (E_RNA) where: Base-Base interactions energy: -155.648 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.380 local terms energy: -82.571247 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -16.606 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: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -142.115156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.115156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.115156 (E_RNA) where: Base-Base interactions energy: -75.473 where: short stacking energy: -50.163 Base-Backbone interact. energy: -0.181 local terms energy: -66.461460 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -194.918545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.918545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.918545 (E_RNA) where: Base-Base interactions energy: -119.262 where: short stacking energy: -71.850 Base-Backbone interact. energy: -0.379 local terms energy: -75.277652 where: bonds (distance) C4'-P energy: -9.526 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -17.235 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -106.389095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.389095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.389095 (E_RNA) where: Base-Base interactions energy: -43.234 where: short stacking energy: -43.234 Base-Backbone interact. energy: -0.027 local terms energy: -63.128112 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -121.772383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.772383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.772383 (E_RNA) where: Base-Base interactions energy: -46.610 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.049 local terms energy: -75.113760 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -12.026 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: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -352.374208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.374208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.374208 (E_RNA) where: Base-Base interactions energy: -240.729 where: short stacking energy: -104.362 Base-Backbone interact. energy: -0.216 local terms energy: -111.429144 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -338.760127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.760127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.760127 (E_RNA) where: Base-Base interactions energy: -238.980 where: short stacking energy: -91.480 Base-Backbone interact. energy: -2.985 local terms energy: -96.795521 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -23.505 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: 1 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -284.593085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.593085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.593085 (E_RNA) where: Base-Base interactions energy: -183.216 where: short stacking energy: -94.410 Base-Backbone interact. energy: -0.360 local terms energy: -101.017527 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -276.242852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.242852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.242852 (E_RNA) where: Base-Base interactions energy: -183.577 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.085 local terms energy: -92.580362 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -261.606164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.606164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.606164 (E_RNA) where: Base-Base interactions energy: -176.014 where: short stacking energy: -85.587 Base-Backbone interact. energy: -0.997 local terms energy: -84.595205 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -20.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -233.929490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.929490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.929490 (E_RNA) where: Base-Base interactions energy: -157.393 where: short stacking energy: -75.253 Base-Backbone interact. energy: -0.994 local terms energy: -75.542905 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -16.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -184.871180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.871180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.871180 (E_RNA) where: Base-Base interactions energy: -119.888 where: short stacking energy: -54.014 Base-Backbone interact. energy: -0.402 local terms energy: -64.581173 where: bonds (distance) C4'-P energy: -6.915 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -7.866 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: 142 Temperature: 1.250000 Total energy: -114.277593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.277593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.277593 (E_RNA) where: Base-Base interactions energy: -39.929 where: short stacking energy: -38.677 Base-Backbone interact. energy: 0.672 local terms energy: -75.020184 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -12.553 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -104.526087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.526087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.526087 (E_RNA) where: Base-Base interactions energy: -42.187 where: short stacking energy: -30.596 Base-Backbone interact. energy: -1.329 local terms energy: -61.009634 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: 2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -93.579252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.579252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.579252 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -35.555 Base-Backbone interact. energy: -0.203 local terms energy: -56.539418 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -0.294 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: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -352.030684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.030684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.030684 (E_RNA) where: Base-Base interactions energy: -251.233 where: short stacking energy: -102.762 Base-Backbone interact. energy: -0.321 local terms energy: -100.476072 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -293.259782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.259782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.259782 (E_RNA) where: Base-Base interactions energy: -193.650 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.703 local terms energy: -98.906779 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -331.742981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.742981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.742981 (E_RNA) where: Base-Base interactions energy: -226.504 where: short stacking energy: -101.098 Base-Backbone interact. energy: -0.085 local terms energy: -105.154535 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -287.173753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.173753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.173753 (E_RNA) where: Base-Base interactions energy: -188.690 where: short stacking energy: -88.625 Base-Backbone interact. energy: -0.150 local terms energy: -98.333869 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -254.235217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.235217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.235217 (E_RNA) where: Base-Base interactions energy: -168.202 where: short stacking energy: -75.639 Base-Backbone interact. energy: -0.284 local terms energy: -85.749341 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -218.928725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.928725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.928725 (E_RNA) where: Base-Base interactions energy: -141.617 where: short stacking energy: -68.563 Base-Backbone interact. energy: 0.490 local terms energy: -77.801366 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -5.596 tors. eta vs tors. theta energy: -16.885 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -191.734916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.734916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.734916 (E_RNA) where: Base-Base interactions energy: -125.109 where: short stacking energy: -71.249 Base-Backbone interact. energy: -0.077 local terms energy: -66.548833 where: bonds (distance) C4'-P energy: -8.618 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -13.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -112.560419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.560419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.560419 (E_RNA) where: Base-Base interactions energy: -35.400 where: short stacking energy: -35.400 Base-Backbone interact. energy: -0.057 local terms energy: -77.103123 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -12.749 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -113.298481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.298481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.298481 (E_RNA) where: Base-Base interactions energy: -55.391 where: short stacking energy: -55.391 Base-Backbone interact. energy: -0.242 local terms energy: -57.665356 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: -9.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -99.263341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.263341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.263341 (E_RNA) where: Base-Base interactions energy: -39.623 where: short stacking energy: -37.324 Base-Backbone interact. energy: -0.072 local terms energy: -59.568200 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -355.123981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.123981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.123981 (E_RNA) where: Base-Base interactions energy: -250.106 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.364 local terms energy: -104.653624 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -291.148247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.148247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.148247 (E_RNA) where: Base-Base interactions energy: -193.319 where: short stacking energy: -100.139 Base-Backbone interact. energy: -0.911 local terms energy: -96.917993 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -336.399070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.399070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.399070 (E_RNA) where: Base-Base interactions energy: -232.760 where: short stacking energy: -107.347 Base-Backbone interact. energy: -1.273 local terms energy: -102.365957 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -283.463339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.463339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.463339 (E_RNA) where: Base-Base interactions energy: -183.498 where: short stacking energy: -88.776 Base-Backbone interact. energy: -0.461 local terms energy: -99.504270 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -254.415520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.415520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.415520 (E_RNA) where: Base-Base interactions energy: -167.075 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.079 local terms energy: -87.261820 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -17.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -213.286432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.286432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.286432 (E_RNA) where: Base-Base interactions energy: -136.959 where: short stacking energy: -54.039 Base-Backbone interact. energy: -0.695 local terms energy: -75.632401 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -10.989 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: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -194.920480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.920480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.920480 (E_RNA) where: Base-Base interactions energy: -124.781 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.626 local terms energy: -69.512757 where: bonds (distance) C4'-P energy: -13.977 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -125.617065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.617065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.617065 (E_RNA) where: Base-Base interactions energy: -50.863 where: short stacking energy: -39.478 Base-Backbone interact. energy: -0.124 local terms energy: -74.629848 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -7.732 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: 2 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -120.205610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.205610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.205610 (E_RNA) where: Base-Base interactions energy: -62.240 where: short stacking energy: -38.420 Base-Backbone interact. energy: -0.306 local terms energy: -57.659383 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: 1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -120.562739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.562739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.562739 (E_RNA) where: Base-Base interactions energy: -44.084 where: short stacking energy: -35.989 Base-Backbone interact. energy: -0.016 local terms energy: -76.462768 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -347.249794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.249794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.249794 (E_RNA) where: Base-Base interactions energy: -247.188 where: short stacking energy: -107.055 Base-Backbone interact. energy: -0.122 local terms energy: -99.939844 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -31.995 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: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -339.714769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.714769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.714769 (E_RNA) where: Base-Base interactions energy: -235.878 where: short stacking energy: -100.548 Base-Backbone interact. energy: -0.001 local terms energy: -103.836499 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -288.663762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.663762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.663762 (E_RNA) where: Base-Base interactions energy: -185.839 where: short stacking energy: -89.547 Base-Backbone interact. energy: -0.022 local terms energy: -102.802628 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -269.243021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.243021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.243021 (E_RNA) where: Base-Base interactions energy: -184.739 where: short stacking energy: -76.458 Base-Backbone interact. energy: -0.279 local terms energy: -84.224364 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -20.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -278.423648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.423648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.423648 (E_RNA) where: Base-Base interactions energy: -183.365 where: short stacking energy: -88.233 Base-Backbone interact. energy: 0.230 local terms energy: -95.288123 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -202.220015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.220015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.220015 (E_RNA) where: Base-Base interactions energy: -122.160 where: short stacking energy: -65.844 Base-Backbone interact. energy: -0.167 local terms energy: -79.892804 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -230.903161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.903161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.903161 (E_RNA) where: Base-Base interactions energy: -161.679 where: short stacking energy: -72.524 Base-Backbone interact. energy: -0.115 local terms energy: -69.108814 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -15.605 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -18.567 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: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -104.330396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.330396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.330396 (E_RNA) where: Base-Base interactions energy: -41.135 where: short stacking energy: -36.597 Base-Backbone interact. energy: -0.139 local terms energy: -63.056438 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: -1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -113.350464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.350464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.350464 (E_RNA) where: Base-Base interactions energy: -51.435 where: short stacking energy: -45.621 Base-Backbone interact. energy: 0.131 local terms energy: -62.046667 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -9.474 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: 10, replica: 4 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -102.737328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.737328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.737328 (E_RNA) where: Base-Base interactions energy: -45.079 where: short stacking energy: -36.341 Base-Backbone interact. energy: -0.222 local terms energy: -57.436393 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -9.288 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -349.539773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.539773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.539773 (E_RNA) where: Base-Base interactions energy: -239.542 where: short stacking energy: -102.059 Base-Backbone interact. energy: -0.579 local terms energy: -109.419173 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -30.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -351.885943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.885943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.885943 (E_RNA) where: Base-Base interactions energy: -245.458 where: short stacking energy: -105.899 Base-Backbone interact. energy: -0.635 local terms energy: -105.792717 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -29.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -297.059522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.059522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.059522 (E_RNA) where: Base-Base interactions energy: -197.491 where: short stacking energy: -97.324 Base-Backbone interact. energy: -0.046 local terms energy: -99.521766 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -277.031264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.031264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.031264 (E_RNA) where: Base-Base interactions energy: -186.836 where: short stacking energy: -87.136 Base-Backbone interact. energy: -0.191 local terms energy: -90.003815 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -18.556 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: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -274.709107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.709107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.709107 (E_RNA) where: Base-Base interactions energy: -178.732 where: short stacking energy: -86.453 Base-Backbone interact. energy: -0.722 local terms energy: -95.255624 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -204.489857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.489857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.489857 (E_RNA) where: Base-Base interactions energy: -132.019 where: short stacking energy: -70.790 Base-Backbone interact. energy: -0.189 local terms energy: -72.282419 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -7.154 tors. eta vs tors. theta energy: -17.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -224.031340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.031340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031340 (E_RNA) where: Base-Base interactions energy: -150.312 where: short stacking energy: -66.726 Base-Backbone interact. energy: -0.345 local terms energy: -73.374417 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -106.388602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.388602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.388602 (E_RNA) where: Base-Base interactions energy: -36.643 where: short stacking energy: -33.963 Base-Backbone interact. energy: -0.105 local terms energy: -69.641093 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -9.622 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: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -97.729870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.729870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.729870 (E_RNA) where: Base-Base interactions energy: -35.646 where: short stacking energy: -35.646 Base-Backbone interact. energy: 1.751 local terms energy: -63.834814 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -112.448495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.448495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.448495 (E_RNA) where: Base-Base interactions energy: -42.736 where: short stacking energy: -42.542 Base-Backbone interact. energy: -0.162 local terms energy: -69.550751 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -16.273 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -347.480060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.480060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.480060 (E_RNA) where: Base-Base interactions energy: -238.272 where: short stacking energy: -105.278 Base-Backbone interact. energy: -0.025 local terms energy: -109.183010 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -30.247 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: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -306.282886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.282886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.282886 (E_RNA) where: Base-Base interactions energy: -200.265 where: short stacking energy: -110.071 Base-Backbone interact. energy: -0.001 local terms energy: -106.016987 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -30.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -327.821538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.821538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.821538 (E_RNA) where: Base-Base interactions energy: -228.533 where: short stacking energy: -104.363 Base-Backbone interact. energy: -0.004 local terms energy: -99.284148 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -261.264692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.264692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.264692 (E_RNA) where: Base-Base interactions energy: -170.754 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.802 local terms energy: -89.708144 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -248.117657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.117657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.117657 (E_RNA) where: Base-Base interactions energy: -163.647 where: short stacking energy: -71.726 Base-Backbone interact. energy: 0.190 local terms energy: -84.660009 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -230.610363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.610363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.610363 (E_RNA) where: Base-Base interactions energy: -152.207 where: short stacking energy: -63.924 Base-Backbone interact. energy: -1.407 local terms energy: -76.996427 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -11.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -198.520083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.520083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.520083 (E_RNA) where: Base-Base interactions energy: -129.661 where: short stacking energy: -60.859 Base-Backbone interact. energy: -0.147 local terms energy: -68.711914 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -119.397275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.397275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.397275 (E_RNA) where: Base-Base interactions energy: -47.817 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.078 local terms energy: -71.502722 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -118.484083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.484083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.484083 (E_RNA) where: Base-Base interactions energy: -56.561 where: short stacking energy: -38.145 Base-Backbone interact. energy: -0.114 local terms energy: -61.808776 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: 0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -110.970999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.970999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.970999 (E_RNA) where: Base-Base interactions energy: -43.159 where: short stacking energy: -36.537 Base-Backbone interact. energy: -0.348 local terms energy: -67.464199 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -9.464 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: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -344.238311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.238311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.238311 (E_RNA) where: Base-Base interactions energy: -247.007 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.292 local terms energy: -96.939899 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -31.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -287.957282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.957282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.957282 (E_RNA) where: Base-Base interactions energy: -184.731 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.235 local terms energy: -102.991328 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -24.836 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -334.136876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.136876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.136876 (E_RNA) where: Base-Base interactions energy: -229.192 where: short stacking energy: -101.206 Base-Backbone interact. energy: -0.001 local terms energy: -104.943702 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -272.962507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.962507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.962507 (E_RNA) where: Base-Base interactions energy: -174.979 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.531 local terms energy: -97.452551 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -21.514 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -268.644759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.644759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644759 (E_RNA) where: Base-Base interactions energy: -180.756 where: short stacking energy: -88.671 Base-Backbone interact. energy: -0.114 local terms energy: -87.775148 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -23.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -222.922421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.922421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.922421 (E_RNA) where: Base-Base interactions energy: -148.549 where: short stacking energy: -67.610 Base-Backbone interact. energy: -0.259 local terms energy: -74.115261 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -13.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -196.145278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.145278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.145278 (E_RNA) where: Base-Base interactions energy: -120.685 where: short stacking energy: -65.844 Base-Backbone interact. energy: 1.464 local terms energy: -76.923518 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -11.228 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -14.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -110.247007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.247007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.247007 (E_RNA) where: Base-Base interactions energy: -38.051 where: short stacking energy: -38.051 Base-Backbone interact. energy: 2.101 local terms energy: -74.296693 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -103.683767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.683767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.683767 (E_RNA) where: Base-Base interactions energy: -39.002 where: short stacking energy: -34.700 Base-Backbone interact. energy: 1.027 local terms energy: -65.709715 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -13.952 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -106.813848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.813848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.813848 (E_RNA) where: Base-Base interactions energy: -41.139 where: short stacking energy: -38.800 Base-Backbone interact. energy: -1.263 local terms energy: -64.411419 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -12.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -350.331719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.331719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.331719 (E_RNA) where: Base-Base interactions energy: -249.773 where: short stacking energy: -105.983 Base-Backbone interact. energy: -0.100 local terms energy: -100.458181 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -26.840 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: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -341.128069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.128069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.128069 (E_RNA) where: Base-Base interactions energy: -237.298 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.827 local terms energy: -103.002769 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -273.405573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.405573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.405573 (E_RNA) where: Base-Base interactions energy: -183.025 where: short stacking energy: -87.237 Base-Backbone interact. energy: 0.475 local terms energy: -90.855855 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -21.411 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: 149 Temperature: 1.050000 Total energy: -259.776890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.776890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.776890 (E_RNA) where: Base-Base interactions energy: -166.264 where: short stacking energy: -82.725 Base-Backbone interact. energy: -0.181 local terms energy: -93.331700 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -23.776 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: 149 Temperature: 1.100000 Total energy: -254.059966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.059966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.059966 (E_RNA) where: Base-Base interactions energy: -166.624 where: short stacking energy: -76.954 Base-Backbone interact. energy: 0.081 local terms energy: -87.516941 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -234.155001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.155001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.155001 (E_RNA) where: Base-Base interactions energy: -160.326 where: short stacking energy: -73.239 Base-Backbone interact. energy: -0.636 local terms energy: -73.192733 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -194.088092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.088092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.088092 (E_RNA) where: Base-Base interactions energy: -121.318 where: short stacking energy: -63.529 Base-Backbone interact. energy: -0.090 local terms energy: -72.679541 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -119.770575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.770575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.770575 (E_RNA) where: Base-Base interactions energy: -50.401 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.262 local terms energy: -69.107550 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -10.132 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -107.117945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.117945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.117945 (E_RNA) where: Base-Base interactions energy: -37.202 where: short stacking energy: -32.615 Base-Backbone interact. energy: -0.531 local terms energy: -69.384532 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -3.998 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: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -105.170340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.170340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.170340 (E_RNA) where: Base-Base interactions energy: -39.437 where: short stacking energy: -31.142 Base-Backbone interact. energy: -0.340 local terms energy: -65.392442 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -11.073 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -3.631 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: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -342.304885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.304885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.304885 (E_RNA) where: Base-Base interactions energy: -235.241 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.056 local terms energy: -107.007578 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -31.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -341.885994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.885994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.885994 (E_RNA) where: Base-Base interactions energy: -239.842 where: short stacking energy: -98.087 Base-Backbone interact. energy: -0.191 local terms energy: -101.852465 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -279.698482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.698482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.698482 (E_RNA) where: Base-Base interactions energy: -181.799 where: short stacking energy: -87.915 Base-Backbone interact. energy: -0.163 local terms energy: -97.737252 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -23.846 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -263.135227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.135227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.135227 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -82.959 Base-Backbone interact. energy: -0.486 local terms energy: -93.643072 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.200 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -238.502286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.502286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.502286 (E_RNA) where: Base-Base interactions energy: -158.222 where: short stacking energy: -72.487 Base-Backbone interact. energy: 0.355 local terms energy: -80.635417 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -9.724 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -19.624 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: 150 Temperature: 1.150000 Total energy: -241.055561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.055561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.055561 (E_RNA) where: Base-Base interactions energy: -161.419 where: short stacking energy: -80.249 Base-Backbone interact. energy: 0.252 local terms energy: -79.888632 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -20.082 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: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -180.857111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.857111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.857111 (E_RNA) where: Base-Base interactions energy: -103.382 where: short stacking energy: -49.325 Base-Backbone interact. energy: -0.893 local terms energy: -76.581714 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -123.606465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.606465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.606465 (E_RNA) where: Base-Base interactions energy: -55.980 where: short stacking energy: -44.430 Base-Backbone interact. energy: 0.063 local terms energy: -67.689392 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -124.440833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.440833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.440833 (E_RNA) where: Base-Base interactions energy: -52.425 where: short stacking energy: -49.794 Base-Backbone interact. energy: -0.758 local terms energy: -71.258213 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -12.632 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: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -103.180965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.180965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.180965 (E_RNA) where: Base-Base interactions energy: -30.213 where: short stacking energy: -30.213 Base-Backbone interact. energy: -0.312 local terms energy: -72.655787 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -7.507 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -343.810507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.810507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.810507 (E_RNA) where: Base-Base interactions energy: -235.611 where: short stacking energy: -101.814 Base-Backbone interact. energy: -0.216 local terms energy: -107.983286 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -342.016288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.016288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.016288 (E_RNA) where: Base-Base interactions energy: -235.139 where: short stacking energy: -102.642 Base-Backbone interact. energy: -0.143 local terms energy: -106.734172 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -30.867 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: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -285.870247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.870247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.870247 (E_RNA) where: Base-Base interactions energy: -179.820 where: short stacking energy: -94.329 Base-Backbone interact. energy: -1.691 local terms energy: -104.358888 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -279.619151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.619151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.619151 (E_RNA) where: Base-Base interactions energy: -182.553 where: short stacking energy: -96.511 Base-Backbone interact. energy: -0.507 local terms energy: -96.559212 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -250.342454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.342454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.342454 (E_RNA) where: Base-Base interactions energy: -165.380 where: short stacking energy: -73.007 Base-Backbone interact. energy: 1.691 local terms energy: -86.654026 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -17.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -188.957098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.957098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.957098 (E_RNA) where: Base-Base interactions energy: -116.908 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.395 local terms energy: -71.654280 where: bonds (distance) C4'-P energy: -10.269 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -12.839 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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -244.695356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.695356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.695356 (E_RNA) where: Base-Base interactions energy: -162.398 where: short stacking energy: -71.568 Base-Backbone interact. energy: -0.300 local terms energy: -81.998225 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -9.211 tors. eta vs tors. theta energy: -18.503 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: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -138.170198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.170198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.170198 (E_RNA) where: Base-Base interactions energy: -81.075 where: short stacking energy: -42.576 Base-Backbone interact. energy: -0.400 local terms energy: -56.695018 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -11.927 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: -1.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -107.433386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.433386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.433386 (E_RNA) where: Base-Base interactions energy: -37.498 where: short stacking energy: -37.498 Base-Backbone interact. energy: -0.050 local terms energy: -69.885522 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -92.784085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.784085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.784085 (E_RNA) where: Base-Base interactions energy: -27.866 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.068 local terms energy: -64.849872 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -11.416 flat angles P-C4'-P energy: -14.876 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: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -351.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.444692 (E_RNA) where: Base-Base interactions energy: -240.890 where: short stacking energy: -101.110 Base-Backbone interact. energy: -0.640 local terms energy: -109.914531 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -32.684 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -339.154112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.154112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.154112 (E_RNA) where: Base-Base interactions energy: -235.593 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.017 local terms energy: -103.544384 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -30.828 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: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -287.041922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.041922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.041922 (E_RNA) where: Base-Base interactions energy: -191.016 where: short stacking energy: -96.221 Base-Backbone interact. energy: -1.146 local terms energy: -94.880351 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -283.582851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.582851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.582851 (E_RNA) where: Base-Base interactions energy: -192.800 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.698 local terms energy: -90.085354 where: bonds (distance) C4'-P energy: -13.990 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -242.569020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.569020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.569020 (E_RNA) where: Base-Base interactions energy: -148.732 where: short stacking energy: -64.025 Base-Backbone interact. energy: -1.659 local terms energy: -92.178167 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -17.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -195.900033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.900033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.900033 (E_RNA) where: Base-Base interactions energy: -117.425 where: short stacking energy: -59.878 Base-Backbone interact. energy: -0.153 local terms energy: -78.321678 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -229.248332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.248332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.248332 (E_RNA) where: Base-Base interactions energy: -149.275 where: short stacking energy: -59.826 Base-Backbone interact. energy: -0.034 local terms energy: -79.938598 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -2.351 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -204.780247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.780247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.780247 (E_RNA) where: Base-Base interactions energy: -132.243 where: short stacking energy: -66.240 Base-Backbone interact. energy: 1.339 local terms energy: -73.876609 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -114.256221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.256221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.256221 (E_RNA) where: Base-Base interactions energy: -44.803 where: short stacking energy: -39.585 Base-Backbone interact. energy: -0.275 local terms energy: -69.179043 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -5.274 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -102.179727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.179727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.179727 (E_RNA) where: Base-Base interactions energy: -33.959 where: short stacking energy: -33.949 Base-Backbone interact. energy: -0.043 local terms energy: -68.177430 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -7.768 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -347.969845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.969845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.969845 (E_RNA) where: Base-Base interactions energy: -244.139 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.789 local terms energy: -103.042529 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -28.996 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: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -343.319467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.319467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.319467 (E_RNA) where: Base-Base interactions energy: -233.411 where: short stacking energy: -101.758 Base-Backbone interact. energy: 2.159 local terms energy: -112.067352 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -285.722608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.722608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.722608 (E_RNA) where: Base-Base interactions energy: -184.890 where: short stacking energy: -91.260 Base-Backbone interact. energy: -0.115 local terms energy: -100.717212 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -276.680414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.680414 (E_RNA) where: Base-Base interactions energy: -183.932 where: short stacking energy: -89.173 Base-Backbone interact. energy: -0.350 local terms energy: -92.399036 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -19.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -227.884447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.884447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.884447 (E_RNA) where: Base-Base interactions energy: -155.215 where: short stacking energy: -59.599 Base-Backbone interact. energy: -0.327 local terms energy: -72.342363 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -6.258 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -207.443523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.443523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.443523 (E_RNA) where: Base-Base interactions energy: -126.388 where: short stacking energy: -75.874 Base-Backbone interact. energy: 0.076 local terms energy: -81.131914 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -185.726752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.726752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.726752 (E_RNA) where: Base-Base interactions energy: -111.373 where: short stacking energy: -58.655 Base-Backbone interact. energy: -0.402 local terms energy: -73.951225 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -222.993805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.993805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.993805 (E_RNA) where: Base-Base interactions energy: -138.583 where: short stacking energy: -71.704 Base-Backbone interact. energy: -0.578 local terms energy: -83.832730 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -15.065 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: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -103.497654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.497654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.497654 (E_RNA) where: Base-Base interactions energy: -50.192 where: short stacking energy: -50.188 Base-Backbone interact. energy: 0.652 local terms energy: -53.957423 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -8.034 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -115.259386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.259386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.259386 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -41.859 Base-Backbone interact. energy: -0.173 local terms energy: -72.442060 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -6.368 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: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -346.517741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.517741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.517741 (E_RNA) where: Base-Base interactions energy: -240.123 where: short stacking energy: -108.902 Base-Backbone interact. energy: -0.003 local terms energy: -106.391608 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -27.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -350.631139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.631139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.631139 (E_RNA) where: Base-Base interactions energy: -247.021 where: short stacking energy: -101.064 Base-Backbone interact. energy: -0.004 local terms energy: -103.606076 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -31.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -266.511948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.511948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.511948 (E_RNA) where: Base-Base interactions energy: -173.469 where: short stacking energy: -85.815 Base-Backbone interact. energy: -0.493 local terms energy: -92.550806 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -273.770571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.770571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.770571 (E_RNA) where: Base-Base interactions energy: -172.130 where: short stacking energy: -84.616 Base-Backbone interact. energy: -0.157 local terms energy: -101.484223 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -217.481662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.481662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.481662 (E_RNA) where: Base-Base interactions energy: -137.360 where: short stacking energy: -61.347 Base-Backbone interact. energy: -0.303 local terms energy: -79.818383 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -12.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -225.918375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.918375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.918375 (E_RNA) where: Base-Base interactions energy: -152.755 where: short stacking energy: -74.107 Base-Backbone interact. energy: -0.156 local terms energy: -73.007128 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -4.190 tors. eta vs tors. theta energy: -13.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -219.653410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.653410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.653410 (E_RNA) where: Base-Base interactions energy: -154.176 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.930 local terms energy: -64.547154 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -196.290361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.290361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.290361 (E_RNA) where: Base-Base interactions energy: -123.514 where: short stacking energy: -67.997 Base-Backbone interact. energy: 0.457 local terms energy: -73.233601 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -7.119 tors. eta vs tors. theta energy: -14.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -116.143896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.143896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.143896 (E_RNA) where: Base-Base interactions energy: -54.970 where: short stacking energy: -43.761 Base-Backbone interact. energy: -0.151 local terms energy: -61.023000 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -7.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -110.329916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.329916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.329916 (E_RNA) where: Base-Base interactions energy: -43.788 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.012 local terms energy: -66.530174 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -6.294 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: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -351.242138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.242138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.242138 (E_RNA) where: Base-Base interactions energy: -245.517 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.688 local terms energy: -105.036795 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -340.898584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.898584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.898584 (E_RNA) where: Base-Base interactions energy: -238.843 where: short stacking energy: -107.335 Base-Backbone interact. energy: -0.021 local terms energy: -102.034747 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -282.328733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.328733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.328733 (E_RNA) where: Base-Base interactions energy: -183.339 where: short stacking energy: -89.745 Base-Backbone interact. energy: -1.255 local terms energy: -97.734403 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -22.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -297.248209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.248209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.248209 (E_RNA) where: Base-Base interactions energy: -200.098 where: short stacking energy: -87.791 Base-Backbone interact. energy: -0.845 local terms energy: -96.304892 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -219.394671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.394671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.394671 (E_RNA) where: Base-Base interactions energy: -136.409 where: short stacking energy: -61.036 Base-Backbone interact. energy: -0.067 local terms energy: -82.918625 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -249.532207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.532207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.532207 (E_RNA) where: Base-Base interactions energy: -179.516 where: short stacking energy: -69.839 Base-Backbone interact. energy: 0.326 local terms energy: -70.342294 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -17.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -220.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.384659 (E_RNA) where: Base-Base interactions energy: -146.968 where: short stacking energy: -61.135 Base-Backbone interact. energy: -0.837 local terms energy: -72.579437 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -11.233 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: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -184.784720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.784720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.784720 (E_RNA) where: Base-Base interactions energy: -117.763 where: short stacking energy: -50.260 Base-Backbone interact. energy: 0.030 local terms energy: -67.050976 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -8.883 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -97.129905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.129905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.129905 (E_RNA) where: Base-Base interactions energy: -37.045 where: short stacking energy: -26.464 Base-Backbone interact. energy: -0.097 local terms energy: -59.988072 where: bonds (distance) C4'-P energy: -14.731 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -92.227380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.227380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.227380 (E_RNA) where: Base-Base interactions energy: -27.855 where: short stacking energy: -24.490 Base-Backbone interact. energy: 1.859 local terms energy: -66.231041 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -10.011 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: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -346.292029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.292029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.292029 (E_RNA) where: Base-Base interactions energy: -238.465 where: short stacking energy: -107.243 Base-Backbone interact. energy: -0.123 local terms energy: -107.703479 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -342.150105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.150105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.150105 (E_RNA) where: Base-Base interactions energy: -238.102 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.079 local terms energy: -103.969431 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -289.747971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.747971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.747971 (E_RNA) where: Base-Base interactions energy: -198.276 where: short stacking energy: -89.082 Base-Backbone interact. energy: -0.189 local terms energy: -91.283252 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -265.668097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.668097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.668097 (E_RNA) where: Base-Base interactions energy: -172.325 where: short stacking energy: -84.224 Base-Backbone interact. energy: -0.682 local terms energy: -92.661742 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -22.031 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: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -296.317080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.317080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.317080 (E_RNA) where: Base-Base interactions energy: -214.793 where: short stacking energy: -86.580 Base-Backbone interact. energy: -0.103 local terms energy: -81.420950 where: bonds (distance) C4'-P energy: -15.007 bonds (distance) P-C4' energy: -15.406 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -20.251 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: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -219.073537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.073537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.073537 (E_RNA) where: Base-Base interactions energy: -135.420 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.502 local terms energy: -83.151296 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -14.989 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: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -200.269182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.269182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.269182 (E_RNA) where: Base-Base interactions energy: -123.809 where: short stacking energy: -68.498 Base-Backbone interact. energy: 0.630 local terms energy: -77.090863 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -175.256753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.256753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.256753 (E_RNA) where: Base-Base interactions energy: -104.674 where: short stacking energy: -43.853 Base-Backbone interact. energy: -0.689 local terms energy: -69.893559 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -105.863140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.863140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.863140 (E_RNA) where: Base-Base interactions energy: -50.081 where: short stacking energy: -32.496 Base-Backbone interact. energy: -0.607 local terms energy: -55.175195 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -9.743 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -103.180394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.180394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.180394 (E_RNA) where: Base-Base interactions energy: -39.812 where: short stacking energy: -37.943 Base-Backbone interact. energy: 0.514 local terms energy: -63.882811 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -349.604002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.604002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.604002 (E_RNA) where: Base-Base interactions energy: -244.558 where: short stacking energy: -111.794 Base-Backbone interact. energy: -0.004 local terms energy: -105.041438 where: bonds (distance) C4'-P energy: -20.771 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -27.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -339.727388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.727388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.727388 (E_RNA) where: Base-Base interactions energy: -238.327 where: short stacking energy: -94.909 Base-Backbone interact. energy: -0.154 local terms energy: -101.246336 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -291.393164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.393164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.393164 (E_RNA) where: Base-Base interactions energy: -195.299 where: short stacking energy: -95.696 Base-Backbone interact. energy: -0.380 local terms energy: -95.714334 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -333.912816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.912816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.912816 (E_RNA) where: Base-Base interactions energy: -237.017 where: short stacking energy: -94.156 Base-Backbone interact. energy: -0.093 local terms energy: -96.802963 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -264.903871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.903871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.903871 (E_RNA) where: Base-Base interactions energy: -167.537 where: short stacking energy: -77.208 Base-Backbone interact. energy: -0.012 local terms energy: -97.354408 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -230.760010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.760010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.760010 (E_RNA) where: Base-Base interactions energy: -140.114 where: short stacking energy: -72.277 Base-Backbone interact. energy: 1.688 local terms energy: -92.334941 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -198.333172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.333172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.333172 (E_RNA) where: Base-Base interactions energy: -115.279 where: short stacking energy: -60.461 Base-Backbone interact. energy: -0.029 local terms energy: -83.024892 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -16.104 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: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -191.935398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.935398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.935398 (E_RNA) where: Base-Base interactions energy: -118.780 where: short stacking energy: -66.172 Base-Backbone interact. energy: -0.101 local terms energy: -73.054306 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -111.189053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.189053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.189053 (E_RNA) where: Base-Base interactions energy: -40.947 where: short stacking energy: -33.134 Base-Backbone interact. energy: -0.197 local terms energy: -70.044402 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -6.567 tors. eta vs tors. theta energy: -4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -99.500364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.500364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.500364 (E_RNA) where: Base-Base interactions energy: -34.853 where: short stacking energy: -34.853 Base-Backbone interact. energy: -0.071 local terms energy: -64.576787 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -13.284 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -345.143097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.143097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.143097 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -100.335 Base-Backbone interact. energy: -1.185 local terms energy: -104.239300 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -339.585429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.585429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.585429 (E_RNA) where: Base-Base interactions energy: -237.816 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.001 local terms energy: -101.768620 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -31.521 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: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -324.496299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.496299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.496299 (E_RNA) where: Base-Base interactions energy: -230.259 where: short stacking energy: -98.680 Base-Backbone interact. energy: -0.163 local terms energy: -94.074567 where: bonds (distance) C4'-P energy: -12.789 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -279.751157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.751157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.751157 (E_RNA) where: Base-Base interactions energy: -187.831 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.385 local terms energy: -91.535231 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -282.188572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.188572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.188572 (E_RNA) where: Base-Base interactions energy: -183.206 where: short stacking energy: -89.574 Base-Backbone interact. energy: -0.978 local terms energy: -98.004087 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -26.769 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: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -218.951714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.951714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.951714 (E_RNA) where: Base-Base interactions energy: -142.079 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.137 local terms energy: -76.736084 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -14.566 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: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -188.304869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.304869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.304869 (E_RNA) where: Base-Base interactions energy: -110.093 where: short stacking energy: -57.870 Base-Backbone interact. energy: 1.008 local terms energy: -79.219781 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -186.645232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.645232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.645232 (E_RNA) where: Base-Base interactions energy: -110.125 where: short stacking energy: -45.436 Base-Backbone interact. energy: -1.398 local terms energy: -75.121643 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -8.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -103.760345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.760345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.760345 (E_RNA) where: Base-Base interactions energy: -40.208 where: short stacking energy: -38.356 Base-Backbone interact. energy: 0.150 local terms energy: -63.702969 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -1.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -185.711106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.711106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.711106 (E_RNA) where: Base-Base interactions energy: -119.778 where: short stacking energy: -57.993 Base-Backbone interact. energy: -0.376 local terms energy: -65.556717 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -11.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -347.400974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.400974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.400974 (E_RNA) where: Base-Base interactions energy: -244.111 where: short stacking energy: -96.517 Base-Backbone interact. energy: -0.538 local terms energy: -102.752266 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -340.031862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.031862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.031862 (E_RNA) where: Base-Base interactions energy: -240.590 where: short stacking energy: -101.897 Base-Backbone interact. energy: 1.386 local terms energy: -100.827248 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -29.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -328.027043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.027043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.027043 (E_RNA) where: Base-Base interactions energy: -230.085 where: short stacking energy: -100.168 Base-Backbone interact. energy: -0.058 local terms energy: -97.883207 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -269.065978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.065978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.065978 (E_RNA) where: Base-Base interactions energy: -181.101 where: short stacking energy: -90.829 Base-Backbone interact. energy: -0.015 local terms energy: -87.949612 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -23.736 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -265.490817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.490817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.490817 (E_RNA) where: Base-Base interactions energy: -175.155 where: short stacking energy: -84.326 Base-Backbone interact. energy: -0.579 local terms energy: -89.757100 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -205.732027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.732027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.732027 (E_RNA) where: Base-Base interactions energy: -126.319 where: short stacking energy: -72.120 Base-Backbone interact. energy: -0.205 local terms energy: -79.208022 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -13.221 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -209.898336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.898336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.898336 (E_RNA) where: Base-Base interactions energy: -135.933 where: short stacking energy: -49.660 Base-Backbone interact. energy: -0.444 local terms energy: -73.521598 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -10.073 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -120.687941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.687941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.687941 (E_RNA) where: Base-Base interactions energy: -54.594 where: short stacking energy: -48.699 Base-Backbone interact. energy: -0.190 local terms energy: -65.903749 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -5.023 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: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -176.680342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.680342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.680342 (E_RNA) where: Base-Base interactions energy: -106.477 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.691 local terms energy: -69.512151 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -180.522947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.522947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.522947 (E_RNA) where: Base-Base interactions energy: -116.910 where: short stacking energy: -59.531 Base-Backbone interact. energy: -0.088 local terms energy: -63.525151 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -10.689 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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -356.036451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.036451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.036451 (E_RNA) where: Base-Base interactions energy: -249.814 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.209 local terms energy: -106.013245 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -338.973224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.973224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.973224 (E_RNA) where: Base-Base interactions energy: -237.889 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.479 local terms energy: -100.605244 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -22.215 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: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -316.477028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.477028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.477028 (E_RNA) where: Base-Base interactions energy: -230.408 where: short stacking energy: -87.901 Base-Backbone interact. energy: -0.553 local terms energy: -85.516882 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -17.881 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -268.431322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.431322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.431322 (E_RNA) where: Base-Base interactions energy: -179.322 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.018 local terms energy: -89.090641 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -22.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -270.087642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.087642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.087642 (E_RNA) where: Base-Base interactions energy: -182.135 where: short stacking energy: -85.139 Base-Backbone interact. energy: -0.164 local terms energy: -87.788031 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -22.912 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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -189.640197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.640197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.640197 (E_RNA) where: Base-Base interactions energy: -111.946 where: short stacking energy: -58.822 Base-Backbone interact. energy: -0.495 local terms energy: -77.198853 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -126.999016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.999016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.999016 (E_RNA) where: Base-Base interactions energy: -54.440 where: short stacking energy: -41.794 Base-Backbone interact. energy: 1.406 local terms energy: -73.964478 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.157 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -216.460243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.460243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.460243 (E_RNA) where: Base-Base interactions energy: -153.178 where: short stacking energy: -49.016 Base-Backbone interact. energy: -0.935 local terms energy: -62.347202 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.105 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: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -288.921402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.921402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.921402 (E_RNA) where: Base-Base interactions energy: -205.726 where: short stacking energy: -90.356 Base-Backbone interact. energy: 1.408 local terms energy: -84.603630 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -25.983 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: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -144.361944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.361944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.361944 (E_RNA) where: Base-Base interactions energy: -82.496 where: short stacking energy: -33.747 Base-Backbone interact. energy: -0.147 local terms energy: -61.718692 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -12.908 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -6.260 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: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -353.592402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.592402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.592402 (E_RNA) where: Base-Base interactions energy: -248.362 where: short stacking energy: -103.069 Base-Backbone interact. energy: -0.565 local terms energy: -104.665463 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -343.954073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.954073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.954073 (E_RNA) where: Base-Base interactions energy: -249.597 where: short stacking energy: -87.452 Base-Backbone interact. energy: -0.094 local terms energy: -94.263125 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -18.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -333.881887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.881887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.881887 (E_RNA) where: Base-Base interactions energy: -235.649 where: short stacking energy: -106.275 Base-Backbone interact. energy: -0.063 local terms energy: -98.170197 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -30.003 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -281.033057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.033057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.033057 (E_RNA) where: Base-Base interactions energy: -181.868 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.029 local terms energy: -99.135555 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -25.635 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: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -265.569241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.569241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.569241 (E_RNA) where: Base-Base interactions energy: -170.233 where: short stacking energy: -86.792 Base-Backbone interact. energy: -0.023 local terms energy: -95.313706 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -20.251 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: 161 Temperature: 1.150000 Total energy: -210.194193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.194193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.194193 (E_RNA) where: Base-Base interactions energy: -129.425 where: short stacking energy: -73.334 Base-Backbone interact. energy: -0.009 local terms energy: -80.760347 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -122.889238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.889238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.889238 (E_RNA) where: Base-Base interactions energy: -61.957 where: short stacking energy: -47.601 Base-Backbone interact. energy: -0.394 local terms energy: -60.537739 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -305.433421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.433421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.433421 (E_RNA) where: Base-Base interactions energy: -210.746 where: short stacking energy: -90.741 Base-Backbone interact. energy: -0.003 local terms energy: -94.684337 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -184.722218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.722218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.722218 (E_RNA) where: Base-Base interactions energy: -114.780 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.203 local terms energy: -69.738831 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -13.238 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: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -155.308036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.308036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.308036 (E_RNA) where: Base-Base interactions energy: -87.483 where: short stacking energy: -46.179 Base-Backbone interact. energy: -1.125 local terms energy: -66.700788 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -5.723 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: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -356.741909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.741909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.741909 (E_RNA) where: Base-Base interactions energy: -247.243 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.122 local terms energy: -109.376720 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -351.495771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.495771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.495771 (E_RNA) where: Base-Base interactions energy: -249.666 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.042 local terms energy: -101.787293 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -342.241011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.241011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.241011 (E_RNA) where: Base-Base interactions energy: -232.663 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.014 local terms energy: -109.563801 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -28.847 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -272.393717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.393717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.393717 (E_RNA) where: Base-Base interactions energy: -181.141 where: short stacking energy: -88.944 Base-Backbone interact. energy: -0.355 local terms energy: -90.897359 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -23.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -263.490350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.490350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.490350 (E_RNA) where: Base-Base interactions energy: -178.307 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.723 local terms energy: -84.460818 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -201.227187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.227187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.227187 (E_RNA) where: Base-Base interactions energy: -113.490 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.095 local terms energy: -87.642851 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -14.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -313.156166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.156166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.156166 (E_RNA) where: Base-Base interactions energy: -217.592 where: short stacking energy: -91.078 Base-Backbone interact. energy: -0.069 local terms energy: -95.494973 where: bonds (distance) C4'-P energy: -12.917 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -115.466239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.466239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.466239 (E_RNA) where: Base-Base interactions energy: -47.085 where: short stacking energy: -44.327 Base-Backbone interact. energy: 0.848 local terms energy: -69.229131 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -9.189 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: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -170.797685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.797685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.797685 (E_RNA) where: Base-Base interactions energy: -110.309 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.449 local terms energy: -60.039463 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -2.259 tors. eta vs tors. theta energy: -5.286 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: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -192.547622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.547622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.547622 (E_RNA) where: Base-Base interactions energy: -119.550 where: short stacking energy: -62.664 Base-Backbone interact. energy: 0.388 local terms energy: -73.385470 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -14.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -354.593337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.593337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.593337 (E_RNA) where: Base-Base interactions energy: -243.754 where: short stacking energy: -110.910 Base-Backbone interact. energy: -0.002 local terms energy: -110.837138 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -339.623538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.623538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.623538 (E_RNA) where: Base-Base interactions energy: -245.662 where: short stacking energy: -107.550 Base-Backbone interact. energy: -0.100 local terms energy: -93.862114 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -16.274 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -28.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -343.558132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.558132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.558132 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -102.432 Base-Backbone interact. energy: -0.033 local terms energy: -107.018730 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -269.452706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.452706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.452706 (E_RNA) where: Base-Base interactions energy: -172.243 where: short stacking energy: -81.740 Base-Backbone interact. energy: 1.713 local terms energy: -98.923260 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -274.846510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.846510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.846510 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.913 local terms energy: -92.228789 where: bonds (distance) C4'-P energy: -9.291 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -28.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -315.775731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.775731 (E_RNA) where: Base-Base interactions energy: -223.173 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.261 local terms energy: -92.341382 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -23.651 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: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -205.603266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.603266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.603266 (E_RNA) where: Base-Base interactions energy: -124.448 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.039 local terms energy: -81.116642 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -18.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -178.971500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.971500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.971500 (E_RNA) where: Base-Base interactions energy: -111.685 where: short stacking energy: -52.338 Base-Backbone interact. energy: -0.293 local terms energy: -66.993065 where: bonds (distance) C4'-P energy: -9.946 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -11.801 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -102.375343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.375343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.375343 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -35.307 Base-Backbone interact. energy: 0.001 local terms energy: -65.678489 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -6.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -180.611542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.611542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.611542 (E_RNA) where: Base-Base interactions energy: -110.884 where: short stacking energy: -54.395 Base-Backbone interact. energy: -0.279 local terms energy: -69.448256 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -342.754721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.754721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.754721 (E_RNA) where: Base-Base interactions energy: -243.651 where: short stacking energy: -107.321 Base-Backbone interact. energy: -0.037 local terms energy: -99.067343 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -341.493147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.493147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.493147 (E_RNA) where: Base-Base interactions energy: -236.726 where: short stacking energy: -100.339 Base-Backbone interact. energy: -0.706 local terms energy: -104.060971 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -332.901464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.901464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.901464 (E_RNA) where: Base-Base interactions energy: -231.523 where: short stacking energy: -97.255 Base-Backbone interact. energy: 0.042 local terms energy: -101.420885 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -271.643407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.643407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.643407 (E_RNA) where: Base-Base interactions energy: -175.609 where: short stacking energy: -85.358 Base-Backbone interact. energy: -1.679 local terms energy: -94.355311 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -21.412 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: 164 Temperature: 1.100000 Total energy: -331.797335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.797335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.797335 (E_RNA) where: Base-Base interactions energy: -233.624 where: short stacking energy: -101.268 Base-Backbone interact. energy: -0.001 local terms energy: -98.172085 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -27.289 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -262.554832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.554832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.554832 (E_RNA) where: Base-Base interactions energy: -168.383 where: short stacking energy: -80.946 Base-Backbone interact. energy: -0.083 local terms energy: -94.089087 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -24.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -189.183830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.183830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.183830 (E_RNA) where: Base-Base interactions energy: -111.902 where: short stacking energy: -60.574 Base-Backbone interact. energy: -0.192 local terms energy: -77.089645 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -12.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -191.804317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.804317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.804317 (E_RNA) where: Base-Base interactions energy: -112.475 where: short stacking energy: -58.658 Base-Backbone interact. energy: 1.052 local terms energy: -80.381180 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -15.367 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: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -191.920339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.920339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.920339 (E_RNA) where: Base-Base interactions energy: -121.718 where: short stacking energy: -69.625 Base-Backbone interact. energy: -0.297 local terms energy: -69.905812 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -119.897577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.897577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.897577 (E_RNA) where: Base-Base interactions energy: -58.217 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.709 local terms energy: -60.971377 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -11.667 flat angles P-C4'-P energy: -11.387 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: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -334.560721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.560721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.560721 (E_RNA) where: Base-Base interactions energy: -238.668 where: short stacking energy: -105.832 Base-Backbone interact. energy: -0.021 local terms energy: -95.872182 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -28.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -339.940567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.940567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.940567 (E_RNA) where: Base-Base interactions energy: -236.701 where: short stacking energy: -108.715 Base-Backbone interact. energy: -0.408 local terms energy: -102.831888 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -30.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -338.674548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.674548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.674548 (E_RNA) where: Base-Base interactions energy: -244.274 where: short stacking energy: -95.730 Base-Backbone interact. energy: -0.116 local terms energy: -94.284810 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -25.941 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: 4 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -329.756036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.756036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756036 (E_RNA) where: Base-Base interactions energy: -231.828 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.001 local terms energy: -97.927785 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -25.700 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: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -277.265982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.265982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.265982 (E_RNA) where: Base-Base interactions energy: -186.830 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.030 local terms energy: -90.406164 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -202.017862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.017862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.017862 (E_RNA) where: Base-Base interactions energy: -128.890 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.218 local terms energy: -72.909212 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -14.994 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -17.415 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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -213.110181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.110181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.110181 (E_RNA) where: Base-Base interactions energy: -134.914 where: short stacking energy: -60.380 Base-Backbone interact. energy: -0.081 local terms energy: -78.115185 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -13.473 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: 5 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -183.141907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.141907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.141907 (E_RNA) where: Base-Base interactions energy: -103.454 where: short stacking energy: -51.698 Base-Backbone interact. energy: -0.356 local terms energy: -79.332389 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -10.200 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: 165 Temperature: 1.300000 Total energy: -197.228398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.228398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.228398 (E_RNA) where: Base-Base interactions energy: -120.667 where: short stacking energy: -56.748 Base-Backbone interact. energy: -0.168 local terms energy: -76.393129 where: bonds (distance) C4'-P energy: -7.394 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -18.134 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: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -110.304821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.304821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.304821 (E_RNA) where: Base-Base interactions energy: -50.275 where: short stacking energy: -39.736 Base-Backbone interact. energy: -0.604 local terms energy: -59.426492 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -8.768 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -344.693558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.693558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.693558 (E_RNA) where: Base-Base interactions energy: -236.643 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.076 local terms energy: -107.974207 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -340.240295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.240295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.240295 (E_RNA) where: Base-Base interactions energy: -236.795 where: short stacking energy: -103.523 Base-Backbone interact. energy: -0.004 local terms energy: -103.441616 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -340.644693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.644693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.644693 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -105.572 Base-Backbone interact. energy: -1.116 local terms energy: -104.917929 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -28.183 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -337.348239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.348239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.348239 (E_RNA) where: Base-Base interactions energy: -238.284 where: short stacking energy: -90.344 Base-Backbone interact. energy: -0.052 local terms energy: -99.012577 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -26.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -274.196564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.196564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.196564 (E_RNA) where: Base-Base interactions energy: -169.533 where: short stacking energy: -82.451 Base-Backbone interact. energy: -0.010 local terms energy: -104.653670 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -22.722 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: 6, replica: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -195.252981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.252981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.252981 (E_RNA) where: Base-Base interactions energy: -113.272 where: short stacking energy: -60.007 Base-Backbone interact. energy: -0.439 local terms energy: -81.541848 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -13.651 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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -226.572226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.572226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.572226 (E_RNA) where: Base-Base interactions energy: -138.844 where: short stacking energy: -65.934 Base-Backbone interact. energy: -0.200 local terms energy: -87.528248 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -17.509 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: 166 Temperature: 1.250000 Total energy: -180.678106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.678106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.678106 (E_RNA) where: Base-Base interactions energy: -111.529 where: short stacking energy: -55.513 Base-Backbone interact. energy: 1.618 local terms energy: -70.767838 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -10.211 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: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -193.585184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.585184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.585184 (E_RNA) where: Base-Base interactions energy: -114.893 where: short stacking energy: -61.889 Base-Backbone interact. energy: -0.869 local terms energy: -77.822439 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -100.160667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.160667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.160667 (E_RNA) where: Base-Base interactions energy: -33.367 where: short stacking energy: -20.118 Base-Backbone interact. energy: -0.440 local terms energy: -66.353356 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: 5.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -353.217678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.217678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.217678 (E_RNA) where: Base-Base interactions energy: -246.927 where: short stacking energy: -97.092 Base-Backbone interact. energy: -0.100 local terms energy: -106.190114 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -343.703111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.703111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.703111 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.029 local terms energy: -105.216769 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -29.422 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: 4 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -338.751829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.751829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.751829 (E_RNA) where: Base-Base interactions energy: -240.950 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.003 local terms energy: -97.799307 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -28.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -282.315620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.315620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.315620 (E_RNA) where: Base-Base interactions energy: -188.026 where: short stacking energy: -92.125 Base-Backbone interact. energy: -0.005 local terms energy: -94.284157 where: bonds (distance) C4'-P energy: -19.685 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -326.778650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.778650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.778650 (E_RNA) where: Base-Base interactions energy: -223.520 where: short stacking energy: -89.318 Base-Backbone interact. energy: -0.280 local terms energy: -102.978759 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -225.990669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.990669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.990669 (E_RNA) where: Base-Base interactions energy: -142.886 where: short stacking energy: -61.621 Base-Backbone interact. energy: -0.379 local terms energy: -82.725206 where: bonds (distance) C4'-P energy: -13.352 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -14.662 tors. eta vs tors. theta energy: -13.949 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: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -190.943209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.943209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.943209 (E_RNA) where: Base-Base interactions energy: -114.285 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.022 local terms energy: -76.636127 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -185.092078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.092078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.092078 (E_RNA) where: Base-Base interactions energy: -103.197 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.493 local terms energy: -81.401267 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -10.315 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: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -178.798002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.798002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.798002 (E_RNA) where: Base-Base interactions energy: -112.243 where: short stacking energy: -60.089 Base-Backbone interact. energy: -0.208 local terms energy: -66.347103 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -9.777 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -104.274974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.274974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.274974 (E_RNA) where: Base-Base interactions energy: -41.183 where: short stacking energy: -33.454 Base-Backbone interact. energy: 0.193 local terms energy: -63.285294 where: bonds (distance) C4'-P energy: -16.485 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -9.294 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -7.338 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: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -351.638092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.638092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.638092 (E_RNA) where: Base-Base interactions energy: -246.468 where: short stacking energy: -98.955 Base-Backbone interact. energy: -0.715 local terms energy: -104.455169 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -20.863 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -29.908 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: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -346.543029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.543029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.543029 (E_RNA) where: Base-Base interactions energy: -240.441 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.744 local terms energy: -105.358804 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -337.433437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.433437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.433437 (E_RNA) where: Base-Base interactions energy: -236.979 where: short stacking energy: -101.420 Base-Backbone interact. energy: -0.003 local terms energy: -100.451431 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -27.571 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -281.458365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.458365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.458365 (E_RNA) where: Base-Base interactions energy: -189.340 where: short stacking energy: -99.811 Base-Backbone interact. energy: -1.502 local terms energy: -90.616347 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -331.229957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.229957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.229957 (E_RNA) where: Base-Base interactions energy: -238.307 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.006 local terms energy: -92.917497 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -220.813615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.813615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.813615 (E_RNA) where: Base-Base interactions energy: -139.870 where: short stacking energy: -64.354 Base-Backbone interact. energy: -0.193 local terms energy: -80.750006 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -189.565995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.565995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.565995 (E_RNA) where: Base-Base interactions energy: -110.690 where: short stacking energy: -55.500 Base-Backbone interact. energy: -0.121 local terms energy: -78.754767 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -14.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -192.523416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.523416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.523416 (E_RNA) where: Base-Base interactions energy: -117.293 where: short stacking energy: -46.662 Base-Backbone interact. energy: -0.526 local terms energy: -74.704172 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -8.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -110.520774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.520774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.520774 (E_RNA) where: Base-Base interactions energy: -35.063 where: short stacking energy: -35.063 Base-Backbone interact. energy: -0.084 local terms energy: -75.374494 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -173.971770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.971770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.971770 (E_RNA) where: Base-Base interactions energy: -98.669 where: short stacking energy: -52.213 Base-Backbone interact. energy: 0.387 local terms energy: -75.690017 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -10.485 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: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -346.299692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.299692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.299692 (E_RNA) where: Base-Base interactions energy: -243.974 where: short stacking energy: -109.465 Base-Backbone interact. energy: -0.579 local terms energy: -101.745830 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -12.487 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -344.407063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.407063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.407063 (E_RNA) where: Base-Base interactions energy: -238.187 where: short stacking energy: -97.929 Base-Backbone interact. energy: -0.033 local terms energy: -106.186537 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -27.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -337.602517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.602517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.602517 (E_RNA) where: Base-Base interactions energy: -228.683 where: short stacking energy: -95.961 Base-Backbone interact. energy: -0.265 local terms energy: -108.654156 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -28.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -326.627469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.627469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.627469 (E_RNA) where: Base-Base interactions energy: -227.482 where: short stacking energy: -94.915 Base-Backbone interact. energy: -0.911 local terms energy: -98.234971 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -269.062698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.062698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.062698 (E_RNA) where: Base-Base interactions energy: -175.971 where: short stacking energy: -81.253 Base-Backbone interact. energy: -0.479 local terms energy: -92.613073 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -239.486085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.486085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.486085 (E_RNA) where: Base-Base interactions energy: -157.569 where: short stacking energy: -67.851 Base-Backbone interact. energy: -0.331 local terms energy: -81.586210 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -215.473055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.473055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.473055 (E_RNA) where: Base-Base interactions energy: -124.290 where: short stacking energy: -69.107 Base-Backbone interact. energy: -0.382 local terms energy: -90.801116 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -233.410023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.410023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.410023 (E_RNA) where: Base-Base interactions energy: -146.242 where: short stacking energy: -68.322 Base-Backbone interact. energy: -0.010 local terms energy: -87.158624 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -99.031294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.031294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.031294 (E_RNA) where: Base-Base interactions energy: -41.274 where: short stacking energy: -39.282 Base-Backbone interact. energy: -0.343 local terms energy: -57.414521 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -9.561 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -174.280957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.280957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.280957 (E_RNA) where: Base-Base interactions energy: -100.319 where: short stacking energy: -44.145 Base-Backbone interact. energy: -0.058 local terms energy: -73.904206 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -11.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -346.679654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.679654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.679654 (E_RNA) where: Base-Base interactions energy: -242.830 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.001 local terms energy: -103.848834 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -30.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -340.715099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.715099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.715099 (E_RNA) where: Base-Base interactions energy: -243.691 where: short stacking energy: -106.890 Base-Backbone interact. energy: -0.016 local terms energy: -97.008184 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -334.223974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.223974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.223974 (E_RNA) where: Base-Base interactions energy: -231.634 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.005 local terms energy: -102.585737 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -30.518 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -334.592784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.592784 (E_RNA) where: Base-Base interactions energy: -232.896 where: short stacking energy: -103.714 Base-Backbone interact. energy: 0.178 local terms energy: -101.875751 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -264.878696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.878696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.878696 (E_RNA) where: Base-Base interactions energy: -168.544 where: short stacking energy: -84.880 Base-Backbone interact. energy: -0.111 local terms energy: -96.223682 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -248.403983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.403983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.403983 (E_RNA) where: Base-Base interactions energy: -174.005 where: short stacking energy: -78.392 Base-Backbone interact. energy: -0.129 local terms energy: -74.269338 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -12.160 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: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -197.041761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.041761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.041761 (E_RNA) where: Base-Base interactions energy: -110.235 where: short stacking energy: -60.490 Base-Backbone interact. energy: 0.905 local terms energy: -87.712519 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -203.597065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.597065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.597065 (E_RNA) where: Base-Base interactions energy: -122.041 where: short stacking energy: -50.946 Base-Backbone interact. energy: -0.133 local terms energy: -81.423677 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -176.713281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.713281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.713281 (E_RNA) where: Base-Base interactions energy: -115.127 where: short stacking energy: -59.965 Base-Backbone interact. energy: -0.128 local terms energy: -61.458333 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -7.997 tors. eta vs tors. theta energy: -11.628 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: 170 Temperature: 1.350000 Total energy: -97.060488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.060488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.060488 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -33.496 Base-Backbone interact. energy: -0.439 local terms energy: -54.730949 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -1.381 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -343.156577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.156577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.156577 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.126 local terms energy: -109.511047 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -340.360954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.360954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.360954 (E_RNA) where: Base-Base interactions energy: -237.061 where: short stacking energy: -108.551 Base-Backbone interact. energy: -0.319 local terms energy: -102.980987 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -29.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -333.166722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.166722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.166722 (E_RNA) where: Base-Base interactions energy: -231.966 where: short stacking energy: -103.930 Base-Backbone interact. energy: -0.169 local terms energy: -101.031654 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -29.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -284.111469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.111469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.111469 (E_RNA) where: Base-Base interactions energy: -192.169 where: short stacking energy: -95.573 Base-Backbone interact. energy: -2.186 local terms energy: -89.757107 where: bonds (distance) C4'-P energy: -9.998 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -330.830645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.830645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.830645 (E_RNA) where: Base-Base interactions energy: -238.528 where: short stacking energy: -95.911 Base-Backbone interact. energy: -0.426 local terms energy: -91.877210 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -236.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.877953 (E_RNA) where: Base-Base interactions energy: -163.413 where: short stacking energy: -71.915 Base-Backbone interact. energy: -0.196 local terms energy: -73.269612 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -197.528844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.528844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.528844 (E_RNA) where: Base-Base interactions energy: -119.083 where: short stacking energy: -58.259 Base-Backbone interact. energy: -0.177 local terms energy: -78.268786 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -11.275 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: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -210.884103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.884103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.884103 (E_RNA) where: Base-Base interactions energy: -128.838 where: short stacking energy: -62.365 Base-Backbone interact. energy: -0.097 local terms energy: -81.949103 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -176.977437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.977437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.977437 (E_RNA) where: Base-Base interactions energy: -101.981 where: short stacking energy: -50.277 Base-Backbone interact. energy: -0.179 local terms energy: -74.817901 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -10.411 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: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -105.518412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.518412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.518412 (E_RNA) where: Base-Base interactions energy: -31.161 where: short stacking energy: -30.696 Base-Backbone interact. energy: -0.148 local terms energy: -74.208740 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.564 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: 1, replica: 7 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -337.914666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.914666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.914666 (E_RNA) where: Base-Base interactions energy: -232.895 where: short stacking energy: -100.316 Base-Backbone interact. energy: 0.498 local terms energy: -105.517943 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -336.581837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.581837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.581837 (E_RNA) where: Base-Base interactions energy: -234.103 where: short stacking energy: -99.277 Base-Backbone interact. energy: -0.006 local terms energy: -102.473265 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -334.977090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.977090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.977090 (E_RNA) where: Base-Base interactions energy: -234.682 where: short stacking energy: -107.329 Base-Backbone interact. energy: -0.003 local terms energy: -100.291893 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -28.669 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: 4, replica: 1 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -271.527229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.527229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.527229 (E_RNA) where: Base-Base interactions energy: -177.551 where: short stacking energy: -96.017 Base-Backbone interact. energy: 0.448 local terms energy: -94.424343 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -319.754579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.754579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.754579 (E_RNA) where: Base-Base interactions energy: -234.826 where: short stacking energy: -96.298 Base-Backbone interact. energy: 0.265 local terms energy: -85.193460 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -220.529234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.529234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.529234 (E_RNA) where: Base-Base interactions energy: -147.150 where: short stacking energy: -68.277 Base-Backbone interact. energy: 1.725 local terms energy: -75.104217 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -12.867 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -201.630103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.630103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.630103 (E_RNA) where: Base-Base interactions energy: -133.858 where: short stacking energy: -68.965 Base-Backbone interact. energy: -0.009 local terms energy: -67.763330 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -11.226 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -14.216 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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -180.393387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.393387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.393387 (E_RNA) where: Base-Base interactions energy: -118.469 where: short stacking energy: -63.059 Base-Backbone interact. energy: -0.268 local terms energy: -61.656229 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -14.351 flat angles P-C4'-P energy: -9.811 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: 9, replica: 5 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -183.936933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.936933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.936933 (E_RNA) where: Base-Base interactions energy: -107.679 where: short stacking energy: -59.584 Base-Backbone interact. energy: -2.280 local terms energy: -73.977621 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -9.841 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: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -99.938321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.938321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.938321 (E_RNA) where: Base-Base interactions energy: -34.404 where: short stacking energy: -31.296 Base-Backbone interact. energy: 0.057 local terms energy: -65.591180 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -337.435601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.435601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.435601 (E_RNA) where: Base-Base interactions energy: -236.083 where: short stacking energy: -95.654 Base-Backbone interact. energy: -0.172 local terms energy: -101.180089 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -348.068992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.068992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.068992 (E_RNA) where: Base-Base interactions energy: -238.332 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.295 local terms energy: -109.442774 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -331.535253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.535253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.535253 (E_RNA) where: Base-Base interactions energy: -231.473 where: short stacking energy: -100.974 Base-Backbone interact. energy: -0.014 local terms energy: -100.048915 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -12.819 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -29.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -336.993280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993280 (E_RNA) where: Base-Base interactions energy: -230.090 where: short stacking energy: -95.568 Base-Backbone interact. energy: -0.298 local terms energy: -106.605103 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -260.679056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.679056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.679056 (E_RNA) where: Base-Base interactions energy: -173.933 where: short stacking energy: -82.419 Base-Backbone interact. energy: -1.463 local terms energy: -85.283020 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -21.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -211.415627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.415627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.415627 (E_RNA) where: Base-Base interactions energy: -133.243 where: short stacking energy: -65.110 Base-Backbone interact. energy: -0.532 local terms energy: -77.640477 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -225.932766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.932766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.932766 (E_RNA) where: Base-Base interactions energy: -151.420 where: short stacking energy: -62.679 Base-Backbone interact. energy: -0.150 local terms energy: -74.363570 where: bonds (distance) C4'-P energy: -12.776 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -12.269 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: 173 Temperature: 1.250000 Total energy: -181.529083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.529083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.529083 (E_RNA) where: Base-Base interactions energy: -113.574 where: short stacking energy: -56.653 Base-Backbone interact. energy: -0.286 local terms energy: -67.669671 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -11.720 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -12.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -176.341931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.341931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.341931 (E_RNA) where: Base-Base interactions energy: -104.267 where: short stacking energy: -53.511 Base-Backbone interact. energy: 1.486 local terms energy: -73.560464 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -11.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -97.989755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.989755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.989755 (E_RNA) where: Base-Base interactions energy: -30.037 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.849 local terms energy: -67.104671 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -12.287 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -5.438 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: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -346.683462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.683462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.683462 (E_RNA) where: Base-Base interactions energy: -245.428 where: short stacking energy: -103.861 Base-Backbone interact. energy: -0.021 local terms energy: -101.235270 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -30.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -334.498661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.498661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.498661 (E_RNA) where: Base-Base interactions energy: -234.134 where: short stacking energy: -96.393 Base-Backbone interact. energy: -0.271 local terms energy: -100.093582 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -333.744416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.744416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.744416 (E_RNA) where: Base-Base interactions energy: -233.777 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.032 local terms energy: -99.935664 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -325.902054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.902054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.902054 (E_RNA) where: Base-Base interactions energy: -223.442 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.017 local terms energy: -102.443687 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -254.686382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.686382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.686382 (E_RNA) where: Base-Base interactions energy: -162.981 where: short stacking energy: -75.760 Base-Backbone interact. energy: -0.127 local terms energy: -91.578425 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -17.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -231.523556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.523556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.523556 (E_RNA) where: Base-Base interactions energy: -147.891 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.137 local terms energy: -83.495755 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -16.633 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -192.139302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.139302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.139302 (E_RNA) where: Base-Base interactions energy: -115.136 where: short stacking energy: -60.305 Base-Backbone interact. energy: 0.887 local terms energy: -77.889558 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -211.669588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.669588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.669588 (E_RNA) where: Base-Base interactions energy: -147.771 where: short stacking energy: -69.696 Base-Backbone interact. energy: -0.200 local terms energy: -63.698989 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -180.533974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.533974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.533974 (E_RNA) where: Base-Base interactions energy: -107.217 where: short stacking energy: -52.822 Base-Backbone interact. energy: -0.796 local terms energy: -72.520580 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -7.175 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -10.238 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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -93.601171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.601171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.601171 (E_RNA) where: Base-Base interactions energy: -28.566 where: short stacking energy: -26.095 Base-Backbone interact. energy: -0.794 local terms energy: -64.241336 where: bonds (distance) C4'-P energy: -13.165 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -349.603397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.603397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.603397 (E_RNA) where: Base-Base interactions energy: -239.004 where: short stacking energy: -102.388 Base-Backbone interact. energy: -0.406 local terms energy: -110.193437 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -30.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -343.305126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.305126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.305126 (E_RNA) where: Base-Base interactions energy: -241.468 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.010 local terms energy: -101.826907 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -338.996528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.996528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.996528 (E_RNA) where: Base-Base interactions energy: -229.457 where: short stacking energy: -105.311 Base-Backbone interact. energy: -0.159 local terms energy: -109.380833 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -330.191973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.191973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.191973 (E_RNA) where: Base-Base interactions energy: -232.517 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.001 local terms energy: -97.673904 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -261.464837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.464837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.464837 (E_RNA) where: Base-Base interactions energy: -178.742 where: short stacking energy: -87.013 Base-Backbone interact. energy: -1.313 local terms energy: -81.409672 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -17.007 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -189.834831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.834831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.834831 (E_RNA) where: Base-Base interactions energy: -111.241 where: short stacking energy: -52.686 Base-Backbone interact. energy: -1.202 local terms energy: -77.391458 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -214.242721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.242721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.242721 (E_RNA) where: Base-Base interactions energy: -134.866 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.374 local terms energy: -79.002572 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -16.040 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: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -184.121399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.121399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.121399 (E_RNA) where: Base-Base interactions energy: -104.344 where: short stacking energy: -49.511 Base-Backbone interact. energy: -0.384 local terms energy: -79.393492 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -13.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -161.282796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.282796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.282796 (E_RNA) where: Base-Base interactions energy: -81.747 where: short stacking energy: -42.690 Base-Backbone interact. energy: -0.071 local terms energy: -79.464893 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -11.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -119.807166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.807166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.807166 (E_RNA) where: Base-Base interactions energy: -69.004 where: short stacking energy: -32.859 Base-Backbone interact. energy: -0.453 local terms energy: -50.349603 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -13.594 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -3.011 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: 8 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -348.005582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.005582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.005582 (E_RNA) where: Base-Base interactions energy: -246.503 where: short stacking energy: -101.784 Base-Backbone interact. energy: -0.814 local terms energy: -100.688345 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -348.512307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.512307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.512307 (E_RNA) where: Base-Base interactions energy: -246.860 where: short stacking energy: -106.956 Base-Backbone interact. energy: 1.434 local terms energy: -103.086027 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -18.577 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -340.655977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.655977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.655977 (E_RNA) where: Base-Base interactions energy: -240.621 where: short stacking energy: -106.082 Base-Backbone interact. energy: -0.049 local terms energy: -99.986381 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -328.979518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.979518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.979518 (E_RNA) where: Base-Base interactions energy: -227.779 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.157 local terms energy: -101.044191 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -257.724270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.724270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.724270 (E_RNA) where: Base-Base interactions energy: -169.447 where: short stacking energy: -81.411 Base-Backbone interact. energy: 0.140 local terms energy: -88.416406 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -20.187 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -202.371754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.371754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.371754 (E_RNA) where: Base-Base interactions energy: -127.157 where: short stacking energy: -60.336 Base-Backbone interact. energy: -0.939 local terms energy: -74.275624 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -204.848849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.848849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.848849 (E_RNA) where: Base-Base interactions energy: -127.767 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.506 local terms energy: -76.575593 where: bonds (distance) C4'-P energy: -11.378 bonds (distance) P-C4' energy: -18.524 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -16.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -217.927413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.927413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.927413 (E_RNA) where: Base-Base interactions energy: -141.427 where: short stacking energy: -71.510 Base-Backbone interact. energy: -0.772 local terms energy: -75.727865 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -114.791126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.791126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.791126 (E_RNA) where: Base-Base interactions energy: -47.033 where: short stacking energy: -32.807 Base-Backbone interact. energy: -0.094 local terms energy: -67.664082 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -4.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -161.200868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.200868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.200868 (E_RNA) where: Base-Base interactions energy: -95.242 where: short stacking energy: -47.226 Base-Backbone interact. energy: 0.066 local terms energy: -66.024616 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -354.880243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.880243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.880243 (E_RNA) where: Base-Base interactions energy: -242.600 where: short stacking energy: -106.987 Base-Backbone interact. energy: -0.134 local terms energy: -112.146888 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -27.898 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -348.021915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.021915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.021915 (E_RNA) where: Base-Base interactions energy: -248.090 where: short stacking energy: -90.287 Base-Backbone interact. energy: -0.184 local terms energy: -99.747633 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -329.775419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.775419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.775419 (E_RNA) where: Base-Base interactions energy: -224.421 where: short stacking energy: -93.125 Base-Backbone interact. energy: -0.460 local terms energy: -104.894287 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -320.436702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.436702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436702 (E_RNA) where: Base-Base interactions energy: -234.738 where: short stacking energy: -94.073 Base-Backbone interact. energy: -0.031 local terms energy: -85.667895 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -24.894 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: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -272.661435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.661435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.661435 (E_RNA) where: Base-Base interactions energy: -177.038 where: short stacking energy: -79.743 Base-Backbone interact. energy: -0.034 local terms energy: -95.589424 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -24.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -217.670333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.670333 (E_RNA) where: Base-Base interactions energy: -144.937 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.340 local terms energy: -72.392966 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -208.171970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.171970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.171970 (E_RNA) where: Base-Base interactions energy: -126.977 where: short stacking energy: -68.354 Base-Backbone interact. energy: -1.639 local terms energy: -79.555976 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -14.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -209.359323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.359323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.359323 (E_RNA) where: Base-Base interactions energy: -123.481 where: short stacking energy: -61.145 Base-Backbone interact. energy: -0.040 local terms energy: -85.838432 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -112.466783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.466783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.466783 (E_RNA) where: Base-Base interactions energy: -49.781 where: short stacking energy: -28.967 Base-Backbone interact. energy: -0.160 local terms energy: -62.525955 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -11.674 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -124.615831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.615831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.615831 (E_RNA) where: Base-Base interactions energy: -70.113 where: short stacking energy: -22.853 Base-Backbone interact. energy: -1.528 local terms energy: -52.975118 where: bonds (distance) C4'-P energy: -7.062 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -13.212 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: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -354.723011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.723011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.723011 (E_RNA) where: Base-Base interactions energy: -246.730 where: short stacking energy: -117.401 Base-Backbone interact. energy: -0.002 local terms energy: -107.991163 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.974 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -31.775 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: 178 Temperature: 0.950000 Total energy: -344.784424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.784424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.784424 (E_RNA) where: Base-Base interactions energy: -245.089 where: short stacking energy: -110.389 Base-Backbone interact. energy: -0.313 local terms energy: -99.381801 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -334.503528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.503528 (E_RNA) where: Base-Base interactions energy: -230.766 where: short stacking energy: -101.148 Base-Backbone interact. energy: -0.296 local terms energy: -103.441539 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -331.254298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.254298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.254298 (E_RNA) where: Base-Base interactions energy: -231.883 where: short stacking energy: -96.193 Base-Backbone interact. energy: -0.005 local terms energy: -99.366896 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -27.821 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -278.343692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.343692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.343692 (E_RNA) where: Base-Base interactions energy: -181.698 where: short stacking energy: -87.638 Base-Backbone interact. energy: -0.538 local terms energy: -96.107306 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -232.677169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.677169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.677169 (E_RNA) where: Base-Base interactions energy: -150.019 where: short stacking energy: -69.369 Base-Backbone interact. energy: 0.744 local terms energy: -83.401374 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -18.902 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: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -213.698971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.698971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.698971 (E_RNA) where: Base-Base interactions energy: -131.595 where: short stacking energy: -67.268 Base-Backbone interact. energy: 0.064 local terms energy: -82.168071 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -17.483 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: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -230.191635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.191635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.191635 (E_RNA) where: Base-Base interactions energy: -161.007 where: short stacking energy: -72.076 Base-Backbone interact. energy: -0.127 local terms energy: -69.057307 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -103.201961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.201961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.201961 (E_RNA) where: Base-Base interactions energy: -48.812 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.884 local terms energy: -53.505892 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -9.178 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -0.250 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: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -106.785160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.785160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.785160 (E_RNA) where: Base-Base interactions energy: -46.215 where: short stacking energy: -46.215 Base-Backbone interact. energy: -0.151 local terms energy: -60.418699 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -14.524 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -13.525 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: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -347.050215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.050215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.050215 (E_RNA) where: Base-Base interactions energy: -237.219 where: short stacking energy: -104.355 Base-Backbone interact. energy: -0.001 local terms energy: -109.830193 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -31.482 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: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -338.717134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.717134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.717134 (E_RNA) where: Base-Base interactions energy: -232.829 where: short stacking energy: -98.500 Base-Backbone interact. energy: -0.307 local terms energy: -105.580818 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -330.204186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.204186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.204186 (E_RNA) where: Base-Base interactions energy: -227.852 where: short stacking energy: -93.488 Base-Backbone interact. energy: -0.132 local terms energy: -102.220028 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -330.304911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.304911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.304911 (E_RNA) where: Base-Base interactions energy: -225.094 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.005 local terms energy: -105.206247 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -271.324680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.324680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.324680 (E_RNA) where: Base-Base interactions energy: -182.659 where: short stacking energy: -90.770 Base-Backbone interact. energy: -0.056 local terms energy: -88.609312 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -227.803873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.803873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.803873 (E_RNA) where: Base-Base interactions energy: -147.295 where: short stacking energy: -68.735 Base-Backbone interact. energy: -0.055 local terms energy: -80.453610 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -17.367 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: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -191.379649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.379649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.379649 (E_RNA) where: Base-Base interactions energy: -121.746 where: short stacking energy: -56.667 Base-Backbone interact. energy: -0.096 local terms energy: -69.537686 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -12.780 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: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -236.961983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.961983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.961983 (E_RNA) where: Base-Base interactions energy: -162.596 where: short stacking energy: -74.555 Base-Backbone interact. energy: 0.839 local terms energy: -75.204479 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -15.046 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -111.579415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.579415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.579415 (E_RNA) where: Base-Base interactions energy: -45.676 where: short stacking energy: -39.940 Base-Backbone interact. energy: -0.382 local terms energy: -65.521120 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -102.602164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.602164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.602164 (E_RNA) where: Base-Base interactions energy: -27.992 where: short stacking energy: -24.324 Base-Backbone interact. energy: -0.094 local terms energy: -74.516310 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -347.546310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.546310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.546310 (E_RNA) where: Base-Base interactions energy: -235.510 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.002 local terms energy: -112.034679 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -19.478 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -340.173154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.173154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.173154 (E_RNA) where: Base-Base interactions energy: -237.111 where: short stacking energy: -97.029 Base-Backbone interact. energy: -1.061 local terms energy: -102.001714 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -340.278558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.278558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.278558 (E_RNA) where: Base-Base interactions energy: -238.499 where: short stacking energy: -108.742 Base-Backbone interact. energy: -0.027 local terms energy: -101.752390 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -31.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -330.301139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.301139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.301139 (E_RNA) where: Base-Base interactions energy: -226.415 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.025 local terms energy: -103.861540 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -28.032 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: 180 Temperature: 1.100000 Total energy: -270.014269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.014269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.014269 (E_RNA) where: Base-Base interactions energy: -176.886 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.073 local terms energy: -93.054612 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -221.700006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.700006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.700006 (E_RNA) where: Base-Base interactions energy: -138.330 where: short stacking energy: -64.601 Base-Backbone interact. energy: -0.314 local terms energy: -83.056870 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -10.938 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: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -245.790659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.790659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.790659 (E_RNA) where: Base-Base interactions energy: -160.433 where: short stacking energy: -68.841 Base-Backbone interact. energy: -0.094 local terms energy: -85.263421 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -196.053487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.053487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.053487 (E_RNA) where: Base-Base interactions energy: -123.073 where: short stacking energy: -55.650 Base-Backbone interact. energy: 1.190 local terms energy: -74.170345 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -8.047 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -108.441951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.441951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.441951 (E_RNA) where: Base-Base interactions energy: -45.529 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.159 local terms energy: -62.753969 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -12.102 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -87.050935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.050935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.050935 (E_RNA) where: Base-Base interactions energy: -32.283 where: short stacking energy: -23.263 Base-Backbone interact. energy: -0.604 local terms energy: -54.163054 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -8.462 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -2.067 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: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -347.140135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.140135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.140135 (E_RNA) where: Base-Base interactions energy: -239.410 where: short stacking energy: -102.153 Base-Backbone interact. energy: 0.770 local terms energy: -108.499985 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -30.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -340.956012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.956012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956012 (E_RNA) where: Base-Base interactions energy: -240.926 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.045 local terms energy: -99.984929 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -344.343011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.343011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.343011 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -105.816 Base-Backbone interact. energy: -0.731 local terms energy: -105.038298 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -31.415 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: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -322.793015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.793015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.793015 (E_RNA) where: Base-Base interactions energy: -231.941 where: short stacking energy: -95.868 Base-Backbone interact. energy: 0.591 local terms energy: -91.442378 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -26.139 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: 1 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -270.834027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.834027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.834027 (E_RNA) where: Base-Base interactions energy: -172.432 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.462 local terms energy: -97.940638 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -236.310252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.310252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.310252 (E_RNA) where: Base-Base interactions energy: -161.325 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.675 local terms energy: -74.310270 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -218.379728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.379728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.379728 (E_RNA) where: Base-Base interactions energy: -139.920 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.361 local terms energy: -78.098733 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -198.259216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.259216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.259216 (E_RNA) where: Base-Base interactions energy: -116.111 where: short stacking energy: -54.397 Base-Backbone interact. energy: -0.125 local terms energy: -82.022509 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -14.055 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -110.052943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.052943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.052943 (E_RNA) where: Base-Base interactions energy: -52.138 where: short stacking energy: -31.957 Base-Backbone interact. energy: -0.481 local terms energy: -57.434461 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -112.410168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410168 (E_RNA) where: Base-Base interactions energy: -41.334 where: short stacking energy: -38.285 Base-Backbone interact. energy: -0.059 local terms energy: -71.016588 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -14.930 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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -345.833384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.833384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.833384 (E_RNA) where: Base-Base interactions energy: -240.516 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.085 local terms energy: -105.232537 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -347.947030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.947030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.947030 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -96.426 Base-Backbone interact. energy: -0.394 local terms energy: -105.171140 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -333.835560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.835560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.835560 (E_RNA) where: Base-Base interactions energy: -232.805 where: short stacking energy: -102.415 Base-Backbone interact. energy: -0.240 local terms energy: -100.790590 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -31.105 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: 182 Temperature: 1.050000 Total energy: -346.287730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.287730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.287730 (E_RNA) where: Base-Base interactions energy: -234.134 where: short stacking energy: -101.106 Base-Backbone interact. energy: -0.041 local terms energy: -112.112495 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -258.303907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.303907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.303907 (E_RNA) where: Base-Base interactions energy: -167.622 where: short stacking energy: -69.521 Base-Backbone interact. energy: -1.210 local terms energy: -89.471922 where: bonds (distance) C4'-P energy: -18.163 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -17.087 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: 1 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -262.156676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.156676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.156676 (E_RNA) where: Base-Base interactions energy: -176.219 where: short stacking energy: -84.462 Base-Backbone interact. energy: -1.532 local terms energy: -84.406147 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -23.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -249.142334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.142334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.142334 (E_RNA) where: Base-Base interactions energy: -167.113 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.086 local terms energy: -81.943164 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -14.889 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -207.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.897735 (E_RNA) where: Base-Base interactions energy: -135.575 where: short stacking energy: -56.176 Base-Backbone interact. energy: -0.434 local terms energy: -71.888930 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -12.186 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: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -106.822033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.822033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.822033 (E_RNA) where: Base-Base interactions energy: -42.506 where: short stacking energy: -39.362 Base-Backbone interact. energy: -0.093 local terms energy: -64.223500 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -9.325 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -103.614161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.614161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.614161 (E_RNA) where: Base-Base interactions energy: -40.347 where: short stacking energy: -31.580 Base-Backbone interact. energy: -0.507 local terms energy: -62.760431 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: 4.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -347.720298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.720298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.720298 (E_RNA) where: Base-Base interactions energy: -243.652 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.882 local terms energy: -103.185771 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -32.367 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -336.284552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.284552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.284552 (E_RNA) where: Base-Base interactions energy: -233.555 where: short stacking energy: -106.493 Base-Backbone interact. energy: -0.052 local terms energy: -102.677270 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -341.401645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.401645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.401645 (E_RNA) where: Base-Base interactions energy: -237.954 where: short stacking energy: -109.137 Base-Backbone interact. energy: -0.174 local terms energy: -103.273591 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -334.916270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.916270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.916270 (E_RNA) where: Base-Base interactions energy: -233.581 where: short stacking energy: -102.352 Base-Backbone interact. energy: -0.311 local terms energy: -101.024543 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -29.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -263.873650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.873650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.873650 (E_RNA) where: Base-Base interactions energy: -171.530 where: short stacking energy: -73.175 Base-Backbone interact. energy: -1.897 local terms energy: -90.445783 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -18.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -257.321225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.321225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.321225 (E_RNA) where: Base-Base interactions energy: -173.895 where: short stacking energy: -82.578 Base-Backbone interact. energy: -0.537 local terms energy: -82.889049 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -252.683107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.683107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.683107 (E_RNA) where: Base-Base interactions energy: -161.376 where: short stacking energy: -72.441 Base-Backbone interact. energy: -0.719 local terms energy: -90.588028 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -20.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -228.259326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.259326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.259326 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -62.635 Base-Backbone interact. energy: 1.520 local terms energy: -71.077226 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -104.562138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.562138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.562138 (E_RNA) where: Base-Base interactions energy: -32.057 where: short stacking energy: -32.057 Base-Backbone interact. energy: -0.155 local terms energy: -72.350091 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -13.171 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -116.006768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.006768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.006768 (E_RNA) where: Base-Base interactions energy: -52.266 where: short stacking energy: -29.897 Base-Backbone interact. energy: -0.108 local terms energy: -63.633003 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -11.761 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -347.445365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.445365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.445365 (E_RNA) where: Base-Base interactions energy: -232.543 where: short stacking energy: -108.219 Base-Backbone interact. energy: -1.094 local terms energy: -113.808693 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -347.396175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.396175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.396175 (E_RNA) where: Base-Base interactions energy: -240.563 where: short stacking energy: -106.286 Base-Backbone interact. energy: -0.042 local terms energy: -106.790843 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -346.882937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.882937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.882937 (E_RNA) where: Base-Base interactions energy: -240.173 where: short stacking energy: -109.299 Base-Backbone interact. energy: 0.221 local terms energy: -106.930414 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -29.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -330.843586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.843586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.843586 (E_RNA) where: Base-Base interactions energy: -236.274 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.152 local terms energy: -94.417916 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -274.041843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.041843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.041843 (E_RNA) where: Base-Base interactions energy: -186.481 where: short stacking energy: -72.076 Base-Backbone interact. energy: -0.688 local terms energy: -86.873577 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -238.209506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.209506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.209506 (E_RNA) where: Base-Base interactions energy: -151.165 where: short stacking energy: -81.114 Base-Backbone interact. energy: -0.042 local terms energy: -87.002124 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -18.337 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: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -231.901092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.901092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.901092 (E_RNA) where: Base-Base interactions energy: -157.956 where: short stacking energy: -68.926 Base-Backbone interact. energy: 2.182 local terms energy: -76.126591 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -8.480 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: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -236.613597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.613597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.613597 (E_RNA) where: Base-Base interactions energy: -148.538 where: short stacking energy: -66.349 Base-Backbone interact. energy: -0.081 local terms energy: -87.994234 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -169.923134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.923134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.923134 (E_RNA) where: Base-Base interactions energy: -99.289 where: short stacking energy: -49.094 Base-Backbone interact. energy: -0.445 local terms energy: -70.188640 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -3.578 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -100.963683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.963683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.963683 (E_RNA) where: Base-Base interactions energy: -43.140 where: short stacking energy: -29.607 Base-Backbone interact. energy: -0.708 local terms energy: -57.115773 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -4.804 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -340.823807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.823807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.823807 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.003 local terms energy: -106.130802 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -339.683236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.683236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.683236 (E_RNA) where: Base-Base interactions energy: -238.527 where: short stacking energy: -96.699 Base-Backbone interact. energy: -0.224 local terms energy: -100.932546 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -30.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -336.381575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.381575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.381575 (E_RNA) where: Base-Base interactions energy: -239.629 where: short stacking energy: -106.466 Base-Backbone interact. energy: -0.033 local terms energy: -96.720232 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -29.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -330.359685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.359685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.359685 (E_RNA) where: Base-Base interactions energy: -224.399 where: short stacking energy: -94.072 Base-Backbone interact. energy: -0.159 local terms energy: -105.802289 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -294.306684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.306684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.306684 (E_RNA) where: Base-Base interactions energy: -202.438 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.313 local terms energy: -91.555724 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -16.919 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: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -238.074542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.074542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.074542 (E_RNA) where: Base-Base interactions energy: -164.981 where: short stacking energy: -67.048 Base-Backbone interact. energy: -0.792 local terms energy: -72.300870 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -9.687 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -256.873314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.873314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.873314 (E_RNA) where: Base-Base interactions energy: -168.587 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.116 local terms energy: -88.169896 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -196.080795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.080795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.080795 (E_RNA) where: Base-Base interactions energy: -118.490 where: short stacking energy: -50.213 Base-Backbone interact. energy: 1.872 local terms energy: -79.462583 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -14.766 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -189.568681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.568681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.568681 (E_RNA) where: Base-Base interactions energy: -115.346 where: short stacking energy: -56.284 Base-Backbone interact. energy: -0.306 local terms energy: -73.916500 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -11.761 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -17.011 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -106.469503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.469503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.469503 (E_RNA) where: Base-Base interactions energy: -51.328 where: short stacking energy: -24.305 Base-Backbone interact. energy: 0.203 local terms energy: -55.344648 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -11.471 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: 2.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -343.966625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.966625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.966625 (E_RNA) where: Base-Base interactions energy: -242.739 where: short stacking energy: -108.819 Base-Backbone interact. energy: -0.914 local terms energy: -100.313349 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -330.339858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.339858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.339858 (E_RNA) where: Base-Base interactions energy: -239.585 where: short stacking energy: -96.911 Base-Backbone interact. energy: 0.042 local terms energy: -90.796461 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -347.313340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.313340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.313340 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.002 local terms energy: -108.261670 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -31.016 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: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -331.006179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.006179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.006179 (E_RNA) where: Base-Base interactions energy: -230.316 where: short stacking energy: -99.808 Base-Backbone interact. energy: -0.797 local terms energy: -99.892901 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -31.379 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: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -270.849651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.849651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.849651 (E_RNA) where: Base-Base interactions energy: -190.367 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.133 local terms energy: -80.349098 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -246.648895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.648895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.648895 (E_RNA) where: Base-Base interactions energy: -162.535 where: short stacking energy: -69.684 Base-Backbone interact. energy: -0.430 local terms energy: -83.683522 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -14.296 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: 186 Temperature: 1.200000 Total energy: -217.674724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.674724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.674724 (E_RNA) where: Base-Base interactions energy: -138.053 where: short stacking energy: -61.444 Base-Backbone interact. energy: -0.519 local terms energy: -79.102225 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -228.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.948595 (E_RNA) where: Base-Base interactions energy: -149.327 where: short stacking energy: -60.571 Base-Backbone interact. energy: -0.157 local terms energy: -79.464072 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -240.810706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.810706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.810706 (E_RNA) where: Base-Base interactions energy: -165.396 where: short stacking energy: -83.351 Base-Backbone interact. energy: -0.230 local terms energy: -75.184711 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -19.187 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: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -90.190628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.190628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.190628 (E_RNA) where: Base-Base interactions energy: -40.622 where: short stacking energy: -39.692 Base-Backbone interact. energy: 2.548 local terms energy: -52.116837 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: 3.195 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: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -350.221273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.221273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.221273 (E_RNA) where: Base-Base interactions energy: -243.643 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.079 local terms energy: -106.499259 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.890 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -32.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -345.131914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.131914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.131914 (E_RNA) where: Base-Base interactions energy: -239.346 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.336 local terms energy: -105.449673 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -29.162 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: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -338.216308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.216308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.216308 (E_RNA) where: Base-Base interactions energy: -236.936 where: short stacking energy: -106.115 Base-Backbone interact. energy: 0.012 local terms energy: -101.293120 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -326.916496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.916496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.916496 (E_RNA) where: Base-Base interactions energy: -234.928 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.099 local terms energy: -91.888968 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -27.343 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: 9 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -271.626315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.626315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.626315 (E_RNA) where: Base-Base interactions energy: -173.779 where: short stacking energy: -80.976 Base-Backbone interact. energy: 0.412 local terms energy: -98.259898 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -244.498309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.498309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.498309 (E_RNA) where: Base-Base interactions energy: -164.098 where: short stacking energy: -73.954 Base-Backbone interact. energy: -0.346 local terms energy: -80.054484 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -242.197061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.197061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.197061 (E_RNA) where: Base-Base interactions energy: -152.793 where: short stacking energy: -63.528 Base-Backbone interact. energy: -0.063 local terms energy: -89.341213 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -14.561 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -207.822567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.822567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.822567 (E_RNA) where: Base-Base interactions energy: -138.258 where: short stacking energy: -56.530 Base-Backbone interact. energy: 0.120 local terms energy: -69.684687 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -4.974 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -203.283373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.283373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.283373 (E_RNA) where: Base-Base interactions energy: -120.129 where: short stacking energy: -54.137 Base-Backbone interact. energy: -0.206 local terms energy: -82.948105 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -133.549628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.549628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.549628 (E_RNA) where: Base-Base interactions energy: -67.265 where: short stacking energy: -31.612 Base-Backbone interact. energy: -0.638 local terms energy: -65.646855 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -351.320414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.320414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.320414 (E_RNA) where: Base-Base interactions energy: -244.624 where: short stacking energy: -105.794 Base-Backbone interact. energy: -0.370 local terms energy: -106.326766 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -27.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -341.958928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.958928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.958928 (E_RNA) where: Base-Base interactions energy: -237.259 where: short stacking energy: -101.381 Base-Backbone interact. energy: -2.287 local terms energy: -102.413107 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -29.821 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: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -339.165602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.165602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.165602 (E_RNA) where: Base-Base interactions energy: -227.636 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.489 local terms energy: -111.040147 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -316.432707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.432707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.432707 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.002 local terms energy: -88.335254 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -253.045785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.045785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.045785 (E_RNA) where: Base-Base interactions energy: -163.050 where: short stacking energy: -83.899 Base-Backbone interact. energy: -0.182 local terms energy: -89.813570 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -18.786 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: 188 Temperature: 1.150000 Total energy: -254.670049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.670049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.670049 (E_RNA) where: Base-Base interactions energy: -169.154 where: short stacking energy: -76.845 Base-Backbone interact. energy: -0.133 local terms energy: -85.382722 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -223.320550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.320550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.320550 (E_RNA) where: Base-Base interactions energy: -145.702 where: short stacking energy: -71.113 Base-Backbone interact. energy: -0.013 local terms energy: -77.604890 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -16.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -199.043352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.043352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.043352 (E_RNA) where: Base-Base interactions energy: -126.529 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.222 local terms energy: -72.291721 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -187.557302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.557302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.557302 (E_RNA) where: Base-Base interactions energy: -108.943 where: short stacking energy: -53.904 Base-Backbone interact. energy: -0.111 local terms energy: -78.503078 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -7.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -102.173537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.173537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.173537 (E_RNA) where: Base-Base interactions energy: -35.067 where: short stacking energy: -33.995 Base-Backbone interact. energy: -0.176 local terms energy: -66.930526 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -346.535325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.535325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.535325 (E_RNA) where: Base-Base interactions energy: -242.925 where: short stacking energy: -115.057 Base-Backbone interact. energy: -0.084 local terms energy: -103.526238 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -31.017 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: 189 Temperature: 0.950000 Total energy: -345.561071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.561071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.561071 (E_RNA) where: Base-Base interactions energy: -247.615 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.102 local terms energy: -97.844749 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -331.869015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.869015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.869015 (E_RNA) where: Base-Base interactions energy: -230.703 where: short stacking energy: -93.582 Base-Backbone interact. energy: -0.324 local terms energy: -100.841884 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -262.679829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.679829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.679829 (E_RNA) where: Base-Base interactions energy: -181.130 where: short stacking energy: -80.770 Base-Backbone interact. energy: 1.898 local terms energy: -83.448476 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -320.477801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.477801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.477801 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -92.758 Base-Backbone interact. energy: -0.051 local terms energy: -96.615379 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -266.661859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.661859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.661859 (E_RNA) where: Base-Base interactions energy: -172.239 where: short stacking energy: -74.100 Base-Backbone interact. energy: -0.123 local terms energy: -94.299786 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -236.426398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.426398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.426398 (E_RNA) where: Base-Base interactions energy: -171.912 where: short stacking energy: -75.589 Base-Backbone interact. energy: -0.652 local terms energy: -63.862771 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -9.420 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -15.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -208.446071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.446071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.446071 (E_RNA) where: Base-Base interactions energy: -128.673 where: short stacking energy: -64.593 Base-Backbone interact. energy: 2.227 local terms energy: -82.000301 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -14.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -189.214092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.214092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.214092 (E_RNA) where: Base-Base interactions energy: -108.471 where: short stacking energy: -53.310 Base-Backbone interact. energy: -0.490 local terms energy: -80.253217 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -10.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -90.158982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.158982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.158982 (E_RNA) where: Base-Base interactions energy: -41.695 where: short stacking energy: -41.695 Base-Backbone interact. energy: -0.301 local terms energy: -48.163283 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -13.044 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -5.170 tors. eta vs tors. theta energy: -2.377 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: 190 Temperature: 0.900000 Total energy: -347.316058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.316058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.316058 (E_RNA) where: Base-Base interactions energy: -238.882 where: short stacking energy: -95.537 Base-Backbone interact. energy: -0.539 local terms energy: -107.894740 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -32.721 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: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -342.172697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172697 (E_RNA) where: Base-Base interactions energy: -240.192 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.005 local terms energy: -101.975788 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -350.374222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.374222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.374222 (E_RNA) where: Base-Base interactions energy: -242.597 where: short stacking energy: -102.688 Base-Backbone interact. energy: 0.719 local terms energy: -108.496757 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -28.984 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: 5 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -261.172512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.172512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.172512 (E_RNA) where: Base-Base interactions energy: -176.323 where: short stacking energy: -70.525 Base-Backbone interact. energy: -0.344 local terms energy: -84.505307 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -16.196 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -317.923473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.923473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.923473 (E_RNA) where: Base-Base interactions energy: -223.562 where: short stacking energy: -99.826 Base-Backbone interact. energy: -1.723 local terms energy: -92.638030 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -311.169494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.169494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.169494 (E_RNA) where: Base-Base interactions energy: -219.660 where: short stacking energy: -95.053 Base-Backbone interact. energy: -0.299 local terms energy: -91.210433 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -255.637174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.637174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.637174 (E_RNA) where: Base-Base interactions energy: -172.473 where: short stacking energy: -85.859 Base-Backbone interact. energy: 3.860 local terms energy: -87.024276 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -207.553038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.553038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.553038 (E_RNA) where: Base-Base interactions energy: -126.565 where: short stacking energy: -73.077 Base-Backbone interact. energy: -1.090 local terms energy: -79.898032 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -18.778 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: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -204.730894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.730894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.730894 (E_RNA) where: Base-Base interactions energy: -126.298 where: short stacking energy: -61.617 Base-Backbone interact. energy: -0.838 local terms energy: -77.594890 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -9.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -102.456586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.456586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.456586 (E_RNA) where: Base-Base interactions energy: -30.639 where: short stacking energy: -27.976 Base-Backbone interact. energy: -0.383 local terms energy: -71.434719 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -12.960 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: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -343.696476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.696476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.696476 (E_RNA) where: Base-Base interactions energy: -242.293 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.581 local terms energy: -100.822559 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -337.345839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.345839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.345839 (E_RNA) where: Base-Base interactions energy: -230.945 where: short stacking energy: -103.914 Base-Backbone interact. energy: -0.003 local terms energy: -106.398346 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -335.242466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.242466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.242466 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.001 local terms energy: -105.254726 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -29.893 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: 4 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -332.310956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.310956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.310956 (E_RNA) where: Base-Base interactions energy: -236.132 where: short stacking energy: -100.359 Base-Backbone interact. energy: -0.047 local terms energy: -96.132511 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -251.981114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.981114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.981114 (E_RNA) where: Base-Base interactions energy: -172.503 where: short stacking energy: -72.300 Base-Backbone interact. energy: -0.420 local terms energy: -79.057935 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: -12.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -322.140780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.140780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.140780 (E_RNA) where: Base-Base interactions energy: -227.784 where: short stacking energy: -96.580 Base-Backbone interact. energy: -0.609 local terms energy: -93.747460 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -26.970 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: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -242.209990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.209990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.209990 (E_RNA) where: Base-Base interactions energy: -162.095 where: short stacking energy: -66.759 Base-Backbone interact. energy: -0.013 local terms energy: -80.101505 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -17.750 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: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -182.090143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.090143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.090143 (E_RNA) where: Base-Base interactions energy: -106.177 where: short stacking energy: -48.070 Base-Backbone interact. energy: -1.161 local terms energy: -74.752859 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -11.772 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -192.429439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.429439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.429439 (E_RNA) where: Base-Base interactions energy: -115.236 where: short stacking energy: -65.081 Base-Backbone interact. energy: -0.061 local terms energy: -77.132595 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -97.401634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.401634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.401634 (E_RNA) where: Base-Base interactions energy: -31.009 where: short stacking energy: -31.009 Base-Backbone interact. energy: 0.016 local terms energy: -66.409568 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -8.180 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -348.338029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.338029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.338029 (E_RNA) where: Base-Base interactions energy: -243.812 where: short stacking energy: -111.650 Base-Backbone interact. energy: 0.572 local terms energy: -105.097765 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -343.309754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.309754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.309754 (E_RNA) where: Base-Base interactions energy: -239.016 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.070 local terms energy: -104.223180 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -337.170395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.170395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.170395 (E_RNA) where: Base-Base interactions energy: -229.268 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.606 local terms energy: -107.296014 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -327.912110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.912110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.912110 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -96.486 Base-Backbone interact. energy: -1.373 local terms energy: -98.789409 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -334.358749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.358749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.358749 (E_RNA) where: Base-Base interactions energy: -231.016 where: short stacking energy: -104.428 Base-Backbone interact. energy: 2.116 local terms energy: -105.459006 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -28.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -256.717830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.717830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.717830 (E_RNA) where: Base-Base interactions energy: -180.031 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.487 local terms energy: -76.200091 where: bonds (distance) C4'-P energy: -13.737 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -9.851 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: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -239.755044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.755044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.755044 (E_RNA) where: Base-Base interactions energy: -153.868 where: short stacking energy: -66.605 Base-Backbone interact. energy: 0.049 local terms energy: -85.936147 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -185.938953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.938953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.938953 (E_RNA) where: Base-Base interactions energy: -119.112 where: short stacking energy: -62.182 Base-Backbone interact. energy: -0.089 local terms energy: -66.737909 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -11.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -148.978042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.978042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.978042 (E_RNA) where: Base-Base interactions energy: -78.409 where: short stacking energy: -41.787 Base-Backbone interact. energy: -1.186 local terms energy: -69.382776 where: bonds (distance) C4'-P energy: -12.160 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -13.084 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: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -204.747848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.747848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.747848 (E_RNA) where: Base-Base interactions energy: -126.800 where: short stacking energy: -56.575 Base-Backbone interact. energy: -1.855 local terms energy: -76.093135 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -12.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -351.217484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.217484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.217484 (E_RNA) where: Base-Base interactions energy: -238.703 where: short stacking energy: -106.421 Base-Backbone interact. energy: -0.793 local terms energy: -111.721574 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -341.514029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.514029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.514029 (E_RNA) where: Base-Base interactions energy: -239.039 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.037 local terms energy: -102.437799 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -335.826859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.826859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.826859 (E_RNA) where: Base-Base interactions energy: -232.863 where: short stacking energy: -97.649 Base-Backbone interact. energy: -0.291 local terms energy: -102.672753 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -29.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -327.155575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.155575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.155575 (E_RNA) where: Base-Base interactions energy: -228.324 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.000 local terms energy: -98.830745 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -326.142884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.142884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.142884 (E_RNA) where: Base-Base interactions energy: -224.677 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.088 local terms energy: -101.378086 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -31.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -245.029248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.029248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.029248 (E_RNA) where: Base-Base interactions energy: -172.069 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.767 local terms energy: -72.193046 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -16.926 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: 193 Temperature: 1.200000 Total energy: -242.065466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.065466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.065466 (E_RNA) where: Base-Base interactions energy: -180.371 where: short stacking energy: -70.149 Base-Backbone interact. energy: -0.337 local terms energy: -61.357582 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -4.729 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -237.431713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.431713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.431713 (E_RNA) where: Base-Base interactions energy: -163.939 where: short stacking energy: -71.910 Base-Backbone interact. energy: -0.310 local terms energy: -73.181903 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -5.626 tors. eta vs tors. theta energy: -17.831 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: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -162.850212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.850212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.850212 (E_RNA) where: Base-Base interactions energy: -99.422 where: short stacking energy: -47.995 Base-Backbone interact. energy: 0.571 local terms energy: -63.999744 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -9.931 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: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -183.596157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.596157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.596157 (E_RNA) where: Base-Base interactions energy: -111.998 where: short stacking energy: -55.196 Base-Backbone interact. energy: -0.497 local terms energy: -71.101359 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -9.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -350.249125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.249125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.249125 (E_RNA) where: Base-Base interactions energy: -242.628 where: short stacking energy: -105.776 Base-Backbone interact. energy: 0.142 local terms energy: -107.763227 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -30.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -341.842067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.842067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.842067 (E_RNA) where: Base-Base interactions energy: -236.213 where: short stacking energy: -108.348 Base-Backbone interact. energy: -0.003 local terms energy: -105.625900 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -29.735 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -340.138336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.138336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.138336 (E_RNA) where: Base-Base interactions energy: -243.862 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.001 local terms energy: -96.275016 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -328.360034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.360034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.360034 (E_RNA) where: Base-Base interactions energy: -231.720 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.001 local terms energy: -96.639449 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -29.032 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -333.614155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.614155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.614155 (E_RNA) where: Base-Base interactions energy: -231.730 where: short stacking energy: -101.912 Base-Backbone interact. energy: -0.980 local terms energy: -100.904034 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -30.953 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: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -244.890500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.890500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.890500 (E_RNA) where: Base-Base interactions energy: -156.139 where: short stacking energy: -63.453 Base-Backbone interact. energy: -0.790 local terms energy: -87.961498 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -17.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -233.581418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.581418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.581418 (E_RNA) where: Base-Base interactions energy: -155.716 where: short stacking energy: -57.104 Base-Backbone interact. energy: -0.233 local terms energy: -77.632335 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -8.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -231.922070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.922070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.922070 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.137 local terms energy: -82.094593 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -19.519 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: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -183.091738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.091738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.091738 (E_RNA) where: Base-Base interactions energy: -111.633 where: short stacking energy: -37.977 Base-Backbone interact. energy: -0.793 local terms energy: -70.665163 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -7.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -150.627623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.627623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.627623 (E_RNA) where: Base-Base interactions energy: -89.442 where: short stacking energy: -40.013 Base-Backbone interact. energy: -0.081 local terms energy: -61.104712 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -348.605733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.605733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.605733 (E_RNA) where: Base-Base interactions energy: -240.413 where: short stacking energy: -106.807 Base-Backbone interact. energy: -0.582 local terms energy: -107.610277 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -345.927185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.927185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.927185 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -103.831 Base-Backbone interact. energy: -1.605 local terms energy: -105.865400 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -341.436968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.436968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.436968 (E_RNA) where: Base-Base interactions energy: -244.007 where: short stacking energy: -100.346 Base-Backbone interact. energy: 0.173 local terms energy: -97.602655 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -29.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -336.538378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.538378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.538378 (E_RNA) where: Base-Base interactions energy: -235.230 where: short stacking energy: -93.113 Base-Backbone interact. energy: -1.311 local terms energy: -99.997505 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -330.878553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.878553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.878553 (E_RNA) where: Base-Base interactions energy: -236.794 where: short stacking energy: -98.009 Base-Backbone interact. energy: -0.005 local terms energy: -94.079473 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -25.748 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: 195 Temperature: 1.150000 Total energy: -246.372566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.372566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.372566 (E_RNA) where: Base-Base interactions energy: -166.904 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.770 local terms energy: -78.698921 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -236.140999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.140999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.140999 (E_RNA) where: Base-Base interactions energy: -154.438 where: short stacking energy: -60.531 Base-Backbone interact. energy: -0.078 local terms energy: -81.624430 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -246.626070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.626070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.626070 (E_RNA) where: Base-Base interactions energy: -163.344 where: short stacking energy: -75.601 Base-Backbone interact. energy: -0.096 local terms energy: -83.186372 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -19.397 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: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -191.412060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.412060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.412060 (E_RNA) where: Base-Base interactions energy: -118.019 where: short stacking energy: -53.469 Base-Backbone interact. energy: -0.348 local terms energy: -73.045336 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -143.208697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.208697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.208697 (E_RNA) where: Base-Base interactions energy: -76.176 where: short stacking energy: -37.067 Base-Backbone interact. energy: -0.390 local terms energy: -66.642892 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -352.914794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.914794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.914794 (E_RNA) where: Base-Base interactions energy: -245.420 where: short stacking energy: -107.781 Base-Backbone interact. energy: -0.316 local terms energy: -107.179078 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -32.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -347.731135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.731135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.731135 (E_RNA) where: Base-Base interactions energy: -242.945 where: short stacking energy: -105.488 Base-Backbone interact. energy: -0.581 local terms energy: -104.205546 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -335.959352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.959352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.959352 (E_RNA) where: Base-Base interactions energy: -228.088 where: short stacking energy: -110.008 Base-Backbone interact. energy: -0.219 local terms energy: -107.651428 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -29.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -337.211459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.211459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.211459 (E_RNA) where: Base-Base interactions energy: -236.312 where: short stacking energy: -101.848 Base-Backbone interact. energy: -0.233 local terms energy: -100.666558 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -29.077 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -320.890074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.890074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.890074 (E_RNA) where: Base-Base interactions energy: -222.567 where: short stacking energy: -100.837 Base-Backbone interact. energy: -0.004 local terms energy: -98.318916 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -238.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.255352 (E_RNA) where: Base-Base interactions energy: -159.637 where: short stacking energy: -68.878 Base-Backbone interact. energy: -0.351 local terms energy: -78.267800 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -12.633 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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -239.156297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.156297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.156297 (E_RNA) where: Base-Base interactions energy: -161.564 where: short stacking energy: -68.039 Base-Backbone interact. energy: 0.381 local terms energy: -77.972687 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -14.271 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: 196 Temperature: 1.250000 Total energy: -245.538751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.538751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.538751 (E_RNA) where: Base-Base interactions energy: -170.553 where: short stacking energy: -75.638 Base-Backbone interact. energy: -0.054 local terms energy: -74.931227 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -20.619 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -157.860550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.860550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.860550 (E_RNA) where: Base-Base interactions energy: -86.048 where: short stacking energy: -59.027 Base-Backbone interact. energy: -0.531 local terms energy: -71.281302 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -174.805260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.805260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.805260 (E_RNA) where: Base-Base interactions energy: -99.471 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.530 local terms energy: -74.804406 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -346.701992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.701992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.701992 (E_RNA) where: Base-Base interactions energy: -235.078 where: short stacking energy: -106.716 Base-Backbone interact. energy: -0.008 local terms energy: -111.616214 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -344.592948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.592948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.592948 (E_RNA) where: Base-Base interactions energy: -239.005 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.007 local terms energy: -105.581077 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -332.659409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.659409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.659409 (E_RNA) where: Base-Base interactions energy: -226.127 where: short stacking energy: -97.496 Base-Backbone interact. energy: -0.002 local terms energy: -106.530327 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -30.434 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: 4, replica: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -328.893129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.893129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.893129 (E_RNA) where: Base-Base interactions energy: -238.216 where: short stacking energy: -88.609 Base-Backbone interact. energy: -0.315 local terms energy: -90.361815 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -25.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -320.463536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.463536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.463536 (E_RNA) where: Base-Base interactions energy: -225.422 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.028 local terms energy: -95.013029 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -243.795816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.795816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.795816 (E_RNA) where: Base-Base interactions energy: -168.269 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.498 local terms energy: -75.028811 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -267.897675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.897675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.897675 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -81.215 Base-Backbone interact. energy: -0.149 local terms energy: -92.548768 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -149.260277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.260277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.260277 (E_RNA) where: Base-Base interactions energy: -83.767 where: short stacking energy: -45.760 Base-Backbone interact. energy: 1.385 local terms energy: -66.877936 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -4.617 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -208.229300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.229300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.229300 (E_RNA) where: Base-Base interactions energy: -127.475 where: short stacking energy: -54.926 Base-Backbone interact. energy: -0.214 local terms energy: -80.540840 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -168.403233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.403233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.403233 (E_RNA) where: Base-Base interactions energy: -98.279 where: short stacking energy: -44.725 Base-Backbone interact. energy: -0.509 local terms energy: -69.615025 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -9.505 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -346.516793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.516793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.516793 (E_RNA) where: Base-Base interactions energy: -241.300 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.161 local terms energy: -105.055993 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -28.584 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: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -351.210643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.210643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.210643 (E_RNA) where: Base-Base interactions energy: -240.447 where: short stacking energy: -104.924 Base-Backbone interact. energy: -1.089 local terms energy: -109.675598 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -31.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -335.741460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.741460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.741460 (E_RNA) where: Base-Base interactions energy: -233.698 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.051 local terms energy: -101.992952 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -27.331 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: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -332.846169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.846169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.846169 (E_RNA) where: Base-Base interactions energy: -235.001 where: short stacking energy: -104.087 Base-Backbone interact. energy: 0.267 local terms energy: -98.112384 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -322.844981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.844981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.844981 (E_RNA) where: Base-Base interactions energy: -224.566 where: short stacking energy: -98.450 Base-Backbone interact. energy: -0.136 local terms energy: -98.142523 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -254.539327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.539327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.539327 (E_RNA) where: Base-Base interactions energy: -161.208 where: short stacking energy: -67.727 Base-Backbone interact. energy: -0.260 local terms energy: -93.070969 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -254.132687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.132687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132687 (E_RNA) where: Base-Base interactions energy: -162.996 where: short stacking energy: -70.323 Base-Backbone interact. energy: -0.149 local terms energy: -90.987176 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -205.189039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.189039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.189039 (E_RNA) where: Base-Base interactions energy: -137.788 where: short stacking energy: -56.594 Base-Backbone interact. energy: 2.876 local terms energy: -70.276898 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -2.097 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -186.882156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.882156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.882156 (E_RNA) where: Base-Base interactions energy: -120.711 where: short stacking energy: -56.462 Base-Backbone interact. energy: -0.256 local terms energy: -65.914502 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.253 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -12.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -194.792191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.792191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.792191 (E_RNA) where: Base-Base interactions energy: -123.681 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.262 local terms energy: -70.848434 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -351.936950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.936950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.936950 (E_RNA) where: Base-Base interactions energy: -233.369 where: short stacking energy: -102.940 Base-Backbone interact. energy: -0.008 local terms energy: -118.559645 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -340.729211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.729211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.729211 (E_RNA) where: Base-Base interactions energy: -238.125 where: short stacking energy: -95.194 Base-Backbone interact. energy: -0.485 local terms energy: -102.119172 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -337.335061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.335061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.335061 (E_RNA) where: Base-Base interactions energy: -234.119 where: short stacking energy: -95.980 Base-Backbone interact. energy: -0.580 local terms energy: -102.636520 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -326.385895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.385895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.385895 (E_RNA) where: Base-Base interactions energy: -226.186 where: short stacking energy: -95.080 Base-Backbone interact. energy: -0.033 local terms energy: -100.166433 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -26.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -339.785625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.785625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.785625 (E_RNA) where: Base-Base interactions energy: -237.223 where: short stacking energy: -105.768 Base-Backbone interact. energy: -0.106 local terms energy: -102.457378 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -259.802102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.802102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.802102 (E_RNA) where: Base-Base interactions energy: -176.763 where: short stacking energy: -64.216 Base-Backbone interact. energy: -1.148 local terms energy: -81.890702 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -19.019 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: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -235.314644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.314644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.314644 (E_RNA) where: Base-Base interactions energy: -157.708 where: short stacking energy: -58.786 Base-Backbone interact. energy: -0.271 local terms energy: -77.335200 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -8.353 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: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -193.185569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.185569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.185569 (E_RNA) where: Base-Base interactions energy: -127.125 where: short stacking energy: -50.797 Base-Backbone interact. energy: -0.622 local terms energy: -65.438128 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -6.335 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: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -183.672624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.672624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.672624 (E_RNA) where: Base-Base interactions energy: -113.905 where: short stacking energy: -56.531 Base-Backbone interact. energy: -0.279 local terms energy: -69.488199 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -7.770 tors. eta vs tors. theta energy: -10.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -170.425665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.425665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.425665 (E_RNA) where: Base-Base interactions energy: -101.872 where: short stacking energy: -54.793 Base-Backbone interact. energy: -0.289 local terms energy: -68.264584 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -16.377 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: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -345.540682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.540682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.540682 (E_RNA) where: Base-Base interactions energy: -240.404 where: short stacking energy: -98.435 Base-Backbone interact. energy: -0.095 local terms energy: -105.040968 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -353.282448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.282448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.282448 (E_RNA) where: Base-Base interactions energy: -247.425 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.008 local terms energy: -105.849105 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -336.074469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.074469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.074469 (E_RNA) where: Base-Base interactions energy: -235.292 where: short stacking energy: -103.011 Base-Backbone interact. energy: -0.005 local terms energy: -100.777486 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -333.093158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.093158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.093158 (E_RNA) where: Base-Base interactions energy: -236.700 where: short stacking energy: -101.217 Base-Backbone interact. energy: 0.709 local terms energy: -97.101804 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -29.164 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -331.610087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.610087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.610087 (E_RNA) where: Base-Base interactions energy: -231.721 where: short stacking energy: -107.239 Base-Backbone interact. energy: -0.446 local terms energy: -99.443578 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -29.895 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -260.903809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.903809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.903809 (E_RNA) where: Base-Base interactions energy: -173.169 where: short stacking energy: -79.004 Base-Backbone interact. energy: 1.568 local terms energy: -89.302384 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -16.010 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: 200 Temperature: 1.200000 Total energy: -234.744578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.744578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.744578 (E_RNA) where: Base-Base interactions energy: -162.619 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.489 local terms energy: -71.636340 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -180.143972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.143972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.143972 (E_RNA) where: Base-Base interactions energy: -110.207 where: short stacking energy: -59.822 Base-Backbone interact. energy: -0.227 local terms energy: -69.709771 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -4.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -193.959865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.959865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.959865 (E_RNA) where: Base-Base interactions energy: -114.597 where: short stacking energy: -54.674 Base-Backbone interact. energy: -0.652 local terms energy: -78.711798 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -177.430229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.430229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.430229 (E_RNA) where: Base-Base interactions energy: -111.703 where: short stacking energy: -46.332 Base-Backbone interact. energy: -0.332 local terms energy: -65.395541 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -12.738 flat angles P-C4'-P energy: -4.817 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -343.019065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.019065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.019065 (E_RNA) where: Base-Base interactions energy: -245.639 where: short stacking energy: -103.496 Base-Backbone interact. energy: 0.940 local terms energy: -98.320021 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -343.004575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.004575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.004575 (E_RNA) where: Base-Base interactions energy: -243.621 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.066 local terms energy: -99.317370 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -340.676344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.676344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.676344 (E_RNA) where: Base-Base interactions energy: -232.401 where: short stacking energy: -96.269 Base-Backbone interact. energy: -0.002 local terms energy: -108.273719 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -342.123040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.123040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.123040 (E_RNA) where: Base-Base interactions energy: -239.123 where: short stacking energy: -102.664 Base-Backbone interact. energy: -0.126 local terms energy: -102.874120 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -30.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -326.218495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.218495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.218495 (E_RNA) where: Base-Base interactions energy: -232.307 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.075 local terms energy: -93.835727 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -28.307 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: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -249.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.576935 (E_RNA) where: Base-Base interactions energy: -166.257 where: short stacking energy: -79.313 Base-Backbone interact. energy: -0.013 local terms energy: -83.306264 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -23.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -248.033475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.033475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.033475 (E_RNA) where: Base-Base interactions energy: -170.432 where: short stacking energy: -67.134 Base-Backbone interact. energy: -0.033 local terms energy: -77.568330 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -218.213883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.213883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.213883 (E_RNA) where: Base-Base interactions energy: -138.887 where: short stacking energy: -68.627 Base-Backbone interact. energy: -0.794 local terms energy: -78.533107 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -168.714868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.714868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.714868 (E_RNA) where: Base-Base interactions energy: -91.121 where: short stacking energy: -57.579 Base-Backbone interact. energy: 0.385 local terms energy: -77.978761 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -15.035 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -13.694 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: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -186.982749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.982749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.982749 (E_RNA) where: Base-Base interactions energy: -109.852 where: short stacking energy: -58.481 Base-Backbone interact. energy: -0.462 local terms energy: -76.668771 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -351.070721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.070721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.070721 (E_RNA) where: Base-Base interactions energy: -252.373 where: short stacking energy: -105.439 Base-Backbone interact. energy: -0.092 local terms energy: -98.606632 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -22.668 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -344.778233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.778233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778233 (E_RNA) where: Base-Base interactions energy: -245.214 where: short stacking energy: -101.547 Base-Backbone interact. energy: -0.071 local terms energy: -99.493381 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -336.957526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.957526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.957526 (E_RNA) where: Base-Base interactions energy: -232.809 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.016 local terms energy: -104.132109 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -327.774678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.774678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.774678 (E_RNA) where: Base-Base interactions energy: -223.055 where: short stacking energy: -98.505 Base-Backbone interact. energy: -1.058 local terms energy: -103.661697 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -330.654702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.654702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.654702 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -92.052 Base-Backbone interact. energy: -0.124 local terms energy: -92.656253 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -256.186406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.186406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.186406 (E_RNA) where: Base-Base interactions energy: -168.272 where: short stacking energy: -83.430 Base-Backbone interact. energy: -0.556 local terms energy: -87.358382 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -20.362 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -241.536566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.536566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.536566 (E_RNA) where: Base-Base interactions energy: -165.689 where: short stacking energy: -69.996 Base-Backbone interact. energy: 2.934 local terms energy: -78.780833 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -11.001 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: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -234.711626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.711626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.711626 (E_RNA) where: Base-Base interactions energy: -150.765 where: short stacking energy: -71.579 Base-Backbone interact. energy: 0.505 local terms energy: -84.451619 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -19.407 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: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -179.599758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.599758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.599758 (E_RNA) where: Base-Base interactions energy: -99.714 where: short stacking energy: -40.525 Base-Backbone interact. energy: -0.739 local terms energy: -79.146288 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -137.434426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.434426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.434426 (E_RNA) where: Base-Base interactions energy: -68.281 where: short stacking energy: -42.740 Base-Backbone interact. energy: -0.166 local terms energy: -68.987008 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -347.749986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.749986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.749986 (E_RNA) where: Base-Base interactions energy: -250.718 where: short stacking energy: -108.505 Base-Backbone interact. energy: -0.170 local terms energy: -96.862568 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -24.072 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: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -344.145738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.145738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.145738 (E_RNA) where: Base-Base interactions energy: -237.084 where: short stacking energy: -93.780 Base-Backbone interact. energy: -0.099 local terms energy: -106.962040 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -336.069065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.069065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.069065 (E_RNA) where: Base-Base interactions energy: -235.447 where: short stacking energy: -103.790 Base-Backbone interact. energy: -0.076 local terms energy: -100.546547 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -30.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -334.865353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.865353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.865353 (E_RNA) where: Base-Base interactions energy: -228.275 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.852 local terms energy: -105.737754 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -313.088435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.088435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.088435 (E_RNA) where: Base-Base interactions energy: -221.148 where: short stacking energy: -97.339 Base-Backbone interact. energy: -0.053 local terms energy: -91.887876 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -26.453 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: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -250.220261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.220261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.220261 (E_RNA) where: Base-Base interactions energy: -169.366 where: short stacking energy: -74.774 Base-Backbone interact. energy: -0.084 local terms energy: -80.770240 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -18.312 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -230.779756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.779756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.779756 (E_RNA) where: Base-Base interactions energy: -157.699 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.381 local terms energy: -72.699993 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -245.066811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.066811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.066811 (E_RNA) where: Base-Base interactions energy: -158.233 where: short stacking energy: -73.757 Base-Backbone interact. energy: -0.069 local terms energy: -86.764822 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -20.616 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: 203 Temperature: 1.300000 Total energy: -189.209894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.209894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.209894 (E_RNA) where: Base-Base interactions energy: -117.813 where: short stacking energy: -51.591 Base-Backbone interact. energy: 0.395 local terms energy: -71.791179 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -123.310230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.310230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.310230 (E_RNA) where: Base-Base interactions energy: -53.317 where: short stacking energy: -51.273 Base-Backbone interact. energy: 1.553 local terms energy: -71.545958 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -8.533 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: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -351.284889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.284889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.284889 (E_RNA) where: Base-Base interactions energy: -251.777 where: short stacking energy: -103.351 Base-Backbone interact. energy: -0.375 local terms energy: -99.133154 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -26.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -338.315447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.315447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.315447 (E_RNA) where: Base-Base interactions energy: -235.118 where: short stacking energy: -98.392 Base-Backbone interact. energy: -1.284 local terms energy: -101.913482 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -336.274965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.274965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.274965 (E_RNA) where: Base-Base interactions energy: -235.414 where: short stacking energy: -94.102 Base-Backbone interact. energy: -0.002 local terms energy: -100.858335 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -27.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -328.819074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.819074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.819074 (E_RNA) where: Base-Base interactions energy: -238.259 where: short stacking energy: -101.841 Base-Backbone interact. energy: -0.090 local terms energy: -90.469741 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -17.258 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -25.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -331.103652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.103652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.103652 (E_RNA) where: Base-Base interactions energy: -231.630 where: short stacking energy: -107.279 Base-Backbone interact. energy: 0.549 local terms energy: -100.022766 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -256.486308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.486308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.486308 (E_RNA) where: Base-Base interactions energy: -170.034 where: short stacking energy: -75.913 Base-Backbone interact. energy: 1.107 local terms energy: -87.558900 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -22.606 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: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -263.523351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.523351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.523351 (E_RNA) where: Base-Base interactions energy: -173.208 where: short stacking energy: -82.379 Base-Backbone interact. energy: -0.258 local terms energy: -90.057596 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -22.555 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -195.317451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.317451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.317451 (E_RNA) where: Base-Base interactions energy: -122.461 where: short stacking energy: -57.072 Base-Backbone interact. energy: -0.045 local terms energy: -72.811163 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -7.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -198.216090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.216090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.216090 (E_RNA) where: Base-Base interactions energy: -116.287 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.624 local terms energy: -81.305096 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -15.621 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: 204 Temperature: 1.350000 Total energy: -102.028108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.028108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.028108 (E_RNA) where: Base-Base interactions energy: -51.369 where: short stacking energy: -34.103 Base-Backbone interact. energy: 3.375 local terms energy: -54.034034 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -10.389 flat angles P-C4'-P energy: -5.997 tors. eta vs tors. theta energy: -2.625 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: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -348.082432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.082432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.082432 (E_RNA) where: Base-Base interactions energy: -251.806 where: short stacking energy: -105.431 Base-Backbone interact. energy: 0.307 local terms energy: -96.583602 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -345.327246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.327246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.327246 (E_RNA) where: Base-Base interactions energy: -242.454 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.269 local terms energy: -102.603936 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -338.586799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.586799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.586799 (E_RNA) where: Base-Base interactions energy: -239.189 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.487 local terms energy: -98.910741 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -333.326600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.326600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.326600 (E_RNA) where: Base-Base interactions energy: -234.274 where: short stacking energy: -105.065 Base-Backbone interact. energy: -0.010 local terms energy: -99.043418 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -15.851 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -27.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -337.141119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.141119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.141119 (E_RNA) where: Base-Base interactions energy: -236.323 where: short stacking energy: -99.791 Base-Backbone interact. energy: -0.788 local terms energy: -100.030145 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -253.620121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.620121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.620121 (E_RNA) where: Base-Base interactions energy: -172.311 where: short stacking energy: -83.308 Base-Backbone interact. energy: 1.674 local terms energy: -82.982810 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -20.920 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: 205 Temperature: 1.200000 Total energy: -214.729318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.729318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.729318 (E_RNA) where: Base-Base interactions energy: -135.066 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.093 local terms energy: -79.569901 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -191.331874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.331874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.331874 (E_RNA) where: Base-Base interactions energy: -117.784 where: short stacking energy: -60.338 Base-Backbone interact. energy: -0.223 local terms energy: -73.325323 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -13.588 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: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -192.744858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.744858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.744858 (E_RNA) where: Base-Base interactions energy: -123.552 where: short stacking energy: -59.589 Base-Backbone interact. energy: -1.720 local terms energy: -67.472350 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -11.104 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -109.836432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.836432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.836432 (E_RNA) where: Base-Base interactions energy: -50.565 where: short stacking energy: -36.535 Base-Backbone interact. energy: -0.526 local terms energy: -58.745975 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -11.596 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: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -341.585004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.585004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.585004 (E_RNA) where: Base-Base interactions energy: -246.027 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.109 local terms energy: -95.448924 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -345.365868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.365868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.365868 (E_RNA) where: Base-Base interactions energy: -240.675 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.096 local terms energy: -104.594340 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -339.213171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.213171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.213171 (E_RNA) where: Base-Base interactions energy: -234.650 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.182 local terms energy: -104.381671 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -331.102416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.102416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.102416 (E_RNA) where: Base-Base interactions energy: -229.735 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.619 local terms energy: -100.748297 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -20.688 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -30.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -321.906424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.906424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.906424 (E_RNA) where: Base-Base interactions energy: -224.049 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.030 local terms energy: -97.827526 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -24.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -250.674736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.674736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.674736 (E_RNA) where: Base-Base interactions energy: -160.544 where: short stacking energy: -75.856 Base-Backbone interact. energy: -0.551 local terms energy: -89.579495 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -217.137345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.137345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.137345 (E_RNA) where: Base-Base interactions energy: -135.324 where: short stacking energy: -57.034 Base-Backbone interact. energy: 0.092 local terms energy: -81.905496 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -197.571987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.571987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.571987 (E_RNA) where: Base-Base interactions energy: -118.911 where: short stacking energy: -59.006 Base-Backbone interact. energy: -0.149 local terms energy: -78.511455 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -12.214 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: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -162.057406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.057406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.057406 (E_RNA) where: Base-Base interactions energy: -86.589 where: short stacking energy: -48.199 Base-Backbone interact. energy: -0.654 local terms energy: -74.814664 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -180.745660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.745660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.745660 (E_RNA) where: Base-Base interactions energy: -122.732 where: short stacking energy: -44.669 Base-Backbone interact. energy: -0.438 local terms energy: -57.575662 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -5.340 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -344.514512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.514512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.514512 (E_RNA) where: Base-Base interactions energy: -240.207 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.251 local terms energy: -104.056598 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -26.262 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -340.829114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.829114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.829114 (E_RNA) where: Base-Base interactions energy: -236.614 where: short stacking energy: -97.819 Base-Backbone interact. energy: -0.024 local terms energy: -104.191423 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -25.252 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: 207 Temperature: 1.000000 Total energy: -334.860908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.860908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.860908 (E_RNA) where: Base-Base interactions energy: -236.797 where: short stacking energy: -95.334 Base-Backbone interact. energy: -2.519 local terms energy: -95.545350 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -326.946534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.946534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.946534 (E_RNA) where: Base-Base interactions energy: -226.082 where: short stacking energy: -102.778 Base-Backbone interact. energy: -0.006 local terms energy: -100.858517 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -29.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -332.618925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.618925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.618925 (E_RNA) where: Base-Base interactions energy: -225.852 where: short stacking energy: -97.964 Base-Backbone interact. energy: -0.003 local terms energy: -106.763707 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -215.375185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.375185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.375185 (E_RNA) where: Base-Base interactions energy: -139.621 where: short stacking energy: -62.612 Base-Backbone interact. energy: -0.053 local terms energy: -75.701271 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -15.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -255.025825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.025825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.025825 (E_RNA) where: Base-Base interactions energy: -170.611 where: short stacking energy: -78.766 Base-Backbone interact. energy: 2.365 local terms energy: -86.779472 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -22.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -186.583593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.583593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.583593 (E_RNA) where: Base-Base interactions energy: -119.301 where: short stacking energy: -60.942 Base-Backbone interact. energy: 1.468 local terms energy: -68.750595 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -16.251 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: 207 Temperature: 1.300000 Total energy: -169.848769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.848769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.848769 (E_RNA) where: Base-Base interactions energy: -110.909 where: short stacking energy: -50.241 Base-Backbone interact. energy: -0.551 local terms energy: -58.388565 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -11.330 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: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -193.976727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.976727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.976727 (E_RNA) where: Base-Base interactions energy: -125.783 where: short stacking energy: -50.397 Base-Backbone interact. energy: -0.264 local terms energy: -67.930190 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -8.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -343.530023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.530023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.530023 (E_RNA) where: Base-Base interactions energy: -235.601 where: short stacking energy: -103.219 Base-Backbone interact. energy: -1.822 local terms energy: -106.106624 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -333.232483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.232483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.232483 (E_RNA) where: Base-Base interactions energy: -238.079 where: short stacking energy: -98.463 Base-Backbone interact. energy: -0.075 local terms energy: -95.078043 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -342.317549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.317549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.317549 (E_RNA) where: Base-Base interactions energy: -241.185 where: short stacking energy: -102.465 Base-Backbone interact. energy: -0.874 local terms energy: -100.258689 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -330.682244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.682244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.682244 (E_RNA) where: Base-Base interactions energy: -240.055 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.063 local terms energy: -90.563772 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -334.626779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.626779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.626779 (E_RNA) where: Base-Base interactions energy: -239.371 where: short stacking energy: -97.186 Base-Backbone interact. energy: -0.085 local terms energy: -95.170301 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -25.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -246.346745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.346745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.346745 (E_RNA) where: Base-Base interactions energy: -165.979 where: short stacking energy: -80.378 Base-Backbone interact. energy: -0.042 local terms energy: -80.325400 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -11.845 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -244.406953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.406953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.406953 (E_RNA) where: Base-Base interactions energy: -154.339 where: short stacking energy: -73.157 Base-Backbone interact. energy: -0.217 local terms energy: -89.851408 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -19.653 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: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -187.055750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.055750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.055750 (E_RNA) where: Base-Base interactions energy: -113.648 where: short stacking energy: -49.582 Base-Backbone interact. energy: 2.070 local terms energy: -75.477230 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -209.553073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.553073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.553073 (E_RNA) where: Base-Base interactions energy: -138.995 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.187 local terms energy: -70.371608 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -166.115055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.115055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.115055 (E_RNA) where: Base-Base interactions energy: -102.616 where: short stacking energy: -50.098 Base-Backbone interact. energy: -0.097 local terms energy: -63.402125 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -348.718874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.718874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.718874 (E_RNA) where: Base-Base interactions energy: -237.550 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.094 local terms energy: -111.074406 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -30.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -342.004400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.004400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.004400 (E_RNA) where: Base-Base interactions energy: -242.253 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.090 local terms energy: -99.661163 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -341.905625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.905625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.905625 (E_RNA) where: Base-Base interactions energy: -235.856 where: short stacking energy: -102.144 Base-Backbone interact. energy: -0.000 local terms energy: -106.049607 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -340.505146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.505146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.505146 (E_RNA) where: Base-Base interactions energy: -244.143 where: short stacking energy: -113.188 Base-Backbone interact. energy: -0.001 local terms energy: -96.360528 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -327.732192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.732192 (E_RNA) where: Base-Base interactions energy: -225.606 where: short stacking energy: -95.904 Base-Backbone interact. energy: -0.617 local terms energy: -101.509796 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -29.266 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -249.644315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.644315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.644315 (E_RNA) where: Base-Base interactions energy: -159.915 where: short stacking energy: -68.280 Base-Backbone interact. energy: -0.074 local terms energy: -89.654594 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -16.834 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: 209 Temperature: 1.200000 Total energy: -230.750448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.750448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.750448 (E_RNA) where: Base-Base interactions energy: -162.636 where: short stacking energy: -78.892 Base-Backbone interact. energy: -0.014 local terms energy: -68.101048 where: bonds (distance) C4'-P energy: -10.353 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -6.511 tors. eta vs tors. theta energy: -22.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -233.497469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.497469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.497469 (E_RNA) where: Base-Base interactions energy: -170.963 where: short stacking energy: -69.953 Base-Backbone interact. energy: -0.269 local terms energy: -62.265502 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -8.061 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -2.785 tors. eta vs tors. theta energy: -15.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -184.839983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.839983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.839983 (E_RNA) where: Base-Base interactions energy: -114.869 where: short stacking energy: -65.406 Base-Backbone interact. energy: 0.031 local terms energy: -70.001752 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -13.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -166.569291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.569291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.569291 (E_RNA) where: Base-Base interactions energy: -106.890 where: short stacking energy: -51.056 Base-Backbone interact. energy: -0.183 local terms energy: -59.496131 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -10.752 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -6.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -346.010361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.010361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.010361 (E_RNA) where: Base-Base interactions energy: -240.892 where: short stacking energy: -97.233 Base-Backbone interact. energy: -0.675 local terms energy: -104.442665 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -24.922 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: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -345.042448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.042448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.042448 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -97.982 Base-Backbone interact. energy: -1.039 local terms energy: -103.167581 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -340.131864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.131864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.131864 (E_RNA) where: Base-Base interactions energy: -235.568 where: short stacking energy: -96.966 Base-Backbone interact. energy: -0.066 local terms energy: -104.498414 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -336.447599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.447599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.447599 (E_RNA) where: Base-Base interactions energy: -232.332 where: short stacking energy: -98.687 Base-Backbone interact. energy: -0.240 local terms energy: -103.875706 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -328.440713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.440713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.440713 (E_RNA) where: Base-Base interactions energy: -228.309 where: short stacking energy: -93.169 Base-Backbone interact. energy: -0.715 local terms energy: -99.417523 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -23.981 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: 1 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -253.295001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.295001 (E_RNA) where: Base-Base interactions energy: -162.305 where: short stacking energy: -79.399 Base-Backbone interact. energy: 0.027 local terms energy: -91.017526 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -307.657710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.657710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.657710 (E_RNA) where: Base-Base interactions energy: -221.558 where: short stacking energy: -83.162 Base-Backbone interact. energy: -0.269 local terms energy: -85.831122 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -2.030 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -215.862591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.862591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.862591 (E_RNA) where: Base-Base interactions energy: -132.974 where: short stacking energy: -64.023 Base-Backbone interact. energy: -0.443 local terms energy: -82.445195 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -15.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -191.343656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.343656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.343656 (E_RNA) where: Base-Base interactions energy: -112.601 where: short stacking energy: -58.969 Base-Backbone interact. energy: 0.716 local terms energy: -79.458147 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -10.624 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -171.710099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.710099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.710099 (E_RNA) where: Base-Base interactions energy: -104.447 where: short stacking energy: -50.004 Base-Backbone interact. energy: -0.268 local terms energy: -66.995302 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: -5.261 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: 211 Temperature: 0.900000 Total energy: -345.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.828504 (E_RNA) where: Base-Base interactions energy: -241.407 where: short stacking energy: -100.631 Base-Backbone interact. energy: -0.437 local terms energy: -103.984651 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -345.842930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.842930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.842930 (E_RNA) where: Base-Base interactions energy: -247.541 where: short stacking energy: -102.977 Base-Backbone interact. energy: -0.098 local terms energy: -98.204150 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -22.210 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -336.805967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.805967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.805967 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -98.029 Base-Backbone interact. energy: -0.281 local terms energy: -104.885258 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -327.218580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.218580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.218580 (E_RNA) where: Base-Base interactions energy: -236.871 where: short stacking energy: -94.659 Base-Backbone interact. energy: -0.089 local terms energy: -90.258716 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -321.962213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.962213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.962213 (E_RNA) where: Base-Base interactions energy: -223.203 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.003 local terms energy: -98.755694 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -26.555 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: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -323.593311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.593311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.593311 (E_RNA) where: Base-Base interactions energy: -230.413 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.045 local terms energy: -93.134877 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -25.280 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: 1 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -245.582096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.582096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.582096 (E_RNA) where: Base-Base interactions energy: -166.152 where: short stacking energy: -79.566 Base-Backbone interact. energy: -0.057 local terms energy: -79.372889 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -22.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -190.804656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.804656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.804656 (E_RNA) where: Base-Base interactions energy: -106.699 where: short stacking energy: -60.413 Base-Backbone interact. energy: 0.624 local terms energy: -84.729883 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -12.133 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: 3 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -184.441979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.441979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.441979 (E_RNA) where: Base-Base interactions energy: -116.786 where: short stacking energy: -51.215 Base-Backbone interact. energy: -0.034 local terms energy: -67.621987 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -8.012 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: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -174.170133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.170133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.170133 (E_RNA) where: Base-Base interactions energy: -106.641 where: short stacking energy: -51.497 Base-Backbone interact. energy: -0.222 local terms energy: -67.307392 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -8.816 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: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -348.578373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.578373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.578373 (E_RNA) where: Base-Base interactions energy: -239.050 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.027 local terms energy: -109.500832 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -339.573906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.573906 (E_RNA) where: Base-Base interactions energy: -242.762 where: short stacking energy: -98.064 Base-Backbone interact. energy: -0.188 local terms energy: -96.624442 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -25.106 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -331.427365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.427365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.427365 (E_RNA) where: Base-Base interactions energy: -232.528 where: short stacking energy: -85.028 Base-Backbone interact. energy: -0.087 local terms energy: -98.813014 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -333.204902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.204902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.204902 (E_RNA) where: Base-Base interactions energy: -233.038 where: short stacking energy: -102.081 Base-Backbone interact. energy: -0.145 local terms energy: -100.022553 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -16.045 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -29.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -327.232900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.232900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.232900 (E_RNA) where: Base-Base interactions energy: -228.496 where: short stacking energy: -91.392 Base-Backbone interact. energy: -0.786 local terms energy: -97.951511 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -327.933700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.933700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.933700 (E_RNA) where: Base-Base interactions energy: -220.725 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.881 local terms energy: -106.328071 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -28.005 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: 1 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -253.055064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.055064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.055064 (E_RNA) where: Base-Base interactions energy: -171.395 where: short stacking energy: -77.743 Base-Backbone interact. energy: -0.010 local terms energy: -81.649182 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -18.372 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: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -187.288792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.288792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.288792 (E_RNA) where: Base-Base interactions energy: -114.455 where: short stacking energy: -64.234 Base-Backbone interact. energy: -1.297 local terms energy: -71.536690 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -14.344 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -182.995703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.995703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.995703 (E_RNA) where: Base-Base interactions energy: -118.101 where: short stacking energy: -45.013 Base-Backbone interact. energy: -0.107 local terms energy: -64.788358 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -165.040193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.040193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.040193 (E_RNA) where: Base-Base interactions energy: -104.481 where: short stacking energy: -48.212 Base-Backbone interact. energy: 5.398 local terms energy: -65.957023 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -6.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -353.694972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.694972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.694972 (E_RNA) where: Base-Base interactions energy: -244.404 where: short stacking energy: -110.109 Base-Backbone interact. energy: -0.023 local terms energy: -109.267819 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -346.350646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.350646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.350646 (E_RNA) where: Base-Base interactions energy: -246.242 where: short stacking energy: -100.581 Base-Backbone interact. energy: -0.097 local terms energy: -100.011803 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -27.303 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -340.918242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.918242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.918242 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -85.451 Base-Backbone interact. energy: -1.010 local terms energy: -99.496189 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -330.686301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.686301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.686301 (E_RNA) where: Base-Base interactions energy: -229.810 where: short stacking energy: -100.441 Base-Backbone interact. energy: -0.099 local terms energy: -100.776754 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -321.567135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.567135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.567135 (E_RNA) where: Base-Base interactions energy: -230.905 where: short stacking energy: -82.519 Base-Backbone interact. energy: -0.826 local terms energy: -89.836736 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -319.345328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.345328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.345328 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -97.135 Base-Backbone interact. energy: 1.801 local terms energy: -99.933348 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -233.677618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.677618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.677618 (E_RNA) where: Base-Base interactions energy: -158.103 where: short stacking energy: -70.836 Base-Backbone interact. energy: -0.213 local terms energy: -75.361102 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -16.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -217.106119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.106119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.106119 (E_RNA) where: Base-Base interactions energy: -145.238 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.184 local terms energy: -71.684119 where: bonds (distance) C4'-P energy: -9.580 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -11.543 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: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -185.890254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.890254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.890254 (E_RNA) where: Base-Base interactions energy: -113.877 where: short stacking energy: -50.674 Base-Backbone interact. energy: -0.048 local terms energy: -71.966167 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -149.165066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.165066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.165066 (E_RNA) where: Base-Base interactions energy: -88.957 where: short stacking energy: -40.454 Base-Backbone interact. energy: -0.520 local terms energy: -59.688731 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -12.055 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: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -348.679988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.679988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.679988 (E_RNA) where: Base-Base interactions energy: -239.465 where: short stacking energy: -105.695 Base-Backbone interact. energy: -0.009 local terms energy: -109.206315 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -32.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -337.304482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.304482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.304482 (E_RNA) where: Base-Base interactions energy: -235.367 where: short stacking energy: -101.291 Base-Backbone interact. energy: 0.467 local terms energy: -102.404580 where: bonds (distance) C4'-P energy: -19.616 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -337.334830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.334830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.334830 (E_RNA) where: Base-Base interactions energy: -232.133 where: short stacking energy: -99.532 Base-Backbone interact. energy: -0.004 local terms energy: -105.197951 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -33.006 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: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -329.827936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.827936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.827936 (E_RNA) where: Base-Base interactions energy: -233.059 where: short stacking energy: -104.543 Base-Backbone interact. energy: -0.078 local terms energy: -96.690970 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -10.552 tors. eta vs tors. theta energy: -26.207 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: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -320.757697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.757697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.757697 (E_RNA) where: Base-Base interactions energy: -228.128 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.012 local terms energy: -92.617823 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -26.306 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: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -322.621607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.621607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.621607 (E_RNA) where: Base-Base interactions energy: -233.064 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.083 local terms energy: -89.474470 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -225.817105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.817105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.817105 (E_RNA) where: Base-Base interactions energy: -148.998 where: short stacking energy: -64.092 Base-Backbone interact. energy: -0.941 local terms energy: -75.878416 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -13.674 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: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -202.572386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.572386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.572386 (E_RNA) where: Base-Base interactions energy: -131.188 where: short stacking energy: -67.595 Base-Backbone interact. energy: 1.079 local terms energy: -72.463782 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -222.864530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.864530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.864530 (E_RNA) where: Base-Base interactions energy: -145.942 where: short stacking energy: -65.173 Base-Backbone interact. energy: -0.520 local terms energy: -76.401708 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -16.879 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -173.993033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.993033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.993033 (E_RNA) where: Base-Base interactions energy: -106.286 where: short stacking energy: -50.017 Base-Backbone interact. energy: -0.599 local terms energy: -67.108471 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -8.604 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: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -345.848956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.848956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.848956 (E_RNA) where: Base-Base interactions energy: -234.007 where: short stacking energy: -105.542 Base-Backbone interact. energy: -0.022 local terms energy: -111.819780 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -33.251 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: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -345.967965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.967965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.967965 (E_RNA) where: Base-Base interactions energy: -245.377 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.545 local terms energy: -100.046109 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -344.092339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.092339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.092339 (E_RNA) where: Base-Base interactions energy: -238.186 where: short stacking energy: -105.007 Base-Backbone interact. energy: -0.141 local terms energy: -105.765443 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -33.560 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: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -334.703193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.703193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.703193 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -95.828 Base-Backbone interact. energy: -0.509 local terms energy: -98.165563 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -323.645576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.645576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.645576 (E_RNA) where: Base-Base interactions energy: -236.632 where: short stacking energy: -83.248 Base-Backbone interact. energy: -0.801 local terms energy: -86.212609 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -311.041081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.041081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.041081 (E_RNA) where: Base-Base interactions energy: -223.062 where: short stacking energy: -90.135 Base-Backbone interact. energy: 0.763 local terms energy: -88.742249 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -227.946948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.946948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.946948 (E_RNA) where: Base-Base interactions energy: -143.078 where: short stacking energy: -64.885 Base-Backbone interact. energy: -0.098 local terms energy: -84.770910 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -13.204 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -236.917952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.917952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.917952 (E_RNA) where: Base-Base interactions energy: -157.625 where: short stacking energy: -67.298 Base-Backbone interact. energy: -0.353 local terms energy: -78.940232 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -13.583 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -212.069893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.069893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.069893 (E_RNA) where: Base-Base interactions energy: -136.026 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.186 local terms energy: -75.857930 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -15.289 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: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -170.950513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.950513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.950513 (E_RNA) where: Base-Base interactions energy: -106.812 where: short stacking energy: -52.032 Base-Backbone interact. energy: -0.043 local terms energy: -64.095330 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -9.619 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: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -350.172220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.172220 (E_RNA) where: Base-Base interactions energy: -246.281 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.086 local terms energy: -103.805263 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -355.165202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.165202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.165202 (E_RNA) where: Base-Base interactions energy: -244.833 where: short stacking energy: -100.647 Base-Backbone interact. energy: -0.113 local terms energy: -110.219088 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -27.067 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: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -340.255591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.255591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.255591 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -102.523 Base-Backbone interact. energy: -0.241 local terms energy: -99.155282 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -29.694 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -334.036580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.036580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.036580 (E_RNA) where: Base-Base interactions energy: -229.205 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.009 local terms energy: -104.822850 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -329.238252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.238252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.238252 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -100.160 Base-Backbone interact. energy: -0.011 local terms energy: -103.219214 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -30.265 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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -314.922127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.922127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.922127 (E_RNA) where: Base-Base interactions energy: -228.949 where: short stacking energy: -85.625 Base-Backbone interact. energy: -0.548 local terms energy: -85.425669 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -16.522 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -19.397 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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -257.639002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.639002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.639002 (E_RNA) where: Base-Base interactions energy: -171.092 where: short stacking energy: -81.971 Base-Backbone interact. energy: -0.632 local terms energy: -85.915597 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -187.898164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.898164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.898164 (E_RNA) where: Base-Base interactions energy: -117.122 where: short stacking energy: -53.767 Base-Backbone interact. energy: -0.845 local terms energy: -69.931005 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -10.489 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: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -205.993884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.993884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.993884 (E_RNA) where: Base-Base interactions energy: -134.443 where: short stacking energy: -55.192 Base-Backbone interact. energy: -0.738 local terms energy: -70.812577 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -183.582565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.582565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.582565 (E_RNA) where: Base-Base interactions energy: -108.064 where: short stacking energy: -54.070 Base-Backbone interact. energy: -0.209 local terms energy: -75.309619 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -342.390921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.390921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.390921 (E_RNA) where: Base-Base interactions energy: -233.682 where: short stacking energy: -95.645 Base-Backbone interact. energy: -0.422 local terms energy: -108.287044 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -32.332 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: 7 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -345.079272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.079272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.079272 (E_RNA) where: Base-Base interactions energy: -238.000 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.001 local terms energy: -107.078265 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -28.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -346.796904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.796904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.796904 (E_RNA) where: Base-Base interactions energy: -242.549 where: short stacking energy: -102.546 Base-Backbone interact. energy: 0.829 local terms energy: -105.076475 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -338.246633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.246633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.246633 (E_RNA) where: Base-Base interactions energy: -236.403 where: short stacking energy: -101.660 Base-Backbone interact. energy: -0.572 local terms energy: -101.271996 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -325.867707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.867707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.867707 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -93.467 Base-Backbone interact. energy: -0.067 local terms energy: -85.940389 where: bonds (distance) C4'-P energy: -6.372 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -315.337155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.337155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.337155 (E_RNA) where: Base-Base interactions energy: -225.324 where: short stacking energy: -96.636 Base-Backbone interact. energy: -0.078 local terms energy: -89.935644 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -234.300639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.300639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.300639 (E_RNA) where: Base-Base interactions energy: -163.299 where: short stacking energy: -71.063 Base-Backbone interact. energy: -0.242 local terms energy: -70.759579 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -15.440 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: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -211.659091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.659091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.659091 (E_RNA) where: Base-Base interactions energy: -124.726 where: short stacking energy: -61.278 Base-Backbone interact. energy: -0.248 local terms energy: -86.684902 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -178.232066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.232066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.232066 (E_RNA) where: Base-Base interactions energy: -109.700 where: short stacking energy: -56.494 Base-Backbone interact. energy: -0.547 local terms energy: -67.984816 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -14.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -169.668081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.668081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.668081 (E_RNA) where: Base-Base interactions energy: -101.136 where: short stacking energy: -43.840 Base-Backbone interact. energy: -0.103 local terms energy: -68.428593 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -2.394 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: 7 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -357.231789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.231789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.231789 (E_RNA) where: Base-Base interactions energy: -247.845 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.063 local terms energy: -109.323626 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -350.161046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.161046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.161046 (E_RNA) where: Base-Base interactions energy: -239.031 where: short stacking energy: -104.920 Base-Backbone interact. energy: -0.087 local terms energy: -111.043274 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -340.934208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.934208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.934208 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.331 local terms energy: -106.013508 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -323.581796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.581796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.581796 (E_RNA) where: Base-Base interactions energy: -217.666 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.008 local terms energy: -105.906972 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -29.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -325.479641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.479641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.479641 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -95.361 Base-Backbone interact. energy: -0.051 local terms energy: -102.251059 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -325.653811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.653811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.653811 (E_RNA) where: Base-Base interactions energy: -229.735 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.132 local terms energy: -95.786930 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -213.732775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.732775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.732775 (E_RNA) where: Base-Base interactions energy: -124.619 where: short stacking energy: -55.879 Base-Backbone interact. energy: -0.205 local terms energy: -88.909275 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -19.037 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: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -197.621637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.621637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621637 (E_RNA) where: Base-Base interactions energy: -123.375 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.844 local terms energy: -73.402435 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -174.007410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.007410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.007410 (E_RNA) where: Base-Base interactions energy: -108.974 where: short stacking energy: -53.212 Base-Backbone interact. energy: -0.044 local terms energy: -64.988714 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -190.857157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.857157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.857157 (E_RNA) where: Base-Base interactions energy: -116.914 where: short stacking energy: -58.232 Base-Backbone interact. energy: -0.082 local terms energy: -73.860392 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -13.896 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: 7 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -347.935741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.935741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.935741 (E_RNA) where: Base-Base interactions energy: -244.070 where: short stacking energy: -106.892 Base-Backbone interact. energy: -0.828 local terms energy: -103.038213 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -346.432277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.432277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.432277 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -101.575 Base-Backbone interact. energy: -0.008 local terms energy: -106.346342 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -31.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -332.956191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.956191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.956191 (E_RNA) where: Base-Base interactions energy: -233.474 where: short stacking energy: -97.935 Base-Backbone interact. energy: -0.049 local terms energy: -99.432881 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -325.541952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.541952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.541952 (E_RNA) where: Base-Base interactions energy: -223.340 where: short stacking energy: -91.947 Base-Backbone interact. energy: -0.002 local terms energy: -102.200749 where: bonds (distance) C4'-P energy: -21.215 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -328.393641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.393641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.393641 (E_RNA) where: Base-Base interactions energy: -223.600 where: short stacking energy: -101.764 Base-Backbone interact. energy: -0.000 local terms energy: -104.793481 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -30.321 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: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -323.866325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.866325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.866325 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -97.784 Base-Backbone interact. energy: -0.099 local terms energy: -95.890197 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -27.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -204.113151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.113151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.113151 (E_RNA) where: Base-Base interactions energy: -122.907 where: short stacking energy: -57.270 Base-Backbone interact. energy: -0.071 local terms energy: -81.135374 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -181.267296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.267296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.267296 (E_RNA) where: Base-Base interactions energy: -98.308 where: short stacking energy: -39.517 Base-Backbone interact. energy: -1.238 local terms energy: -81.721462 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -191.959010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.959010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.959010 (E_RNA) where: Base-Base interactions energy: -110.858 where: short stacking energy: -49.689 Base-Backbone interact. energy: -0.184 local terms energy: -80.917148 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -14.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -168.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.154338 (E_RNA) where: Base-Base interactions energy: -99.484 where: short stacking energy: -49.143 Base-Backbone interact. energy: 0.184 local terms energy: -68.854755 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -8.284 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: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -350.049748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.049748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049748 (E_RNA) where: Base-Base interactions energy: -239.007 where: short stacking energy: -108.388 Base-Backbone interact. energy: -0.020 local terms energy: -111.023448 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -343.873060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873060 (E_RNA) where: Base-Base interactions energy: -241.203 where: short stacking energy: -107.365 Base-Backbone interact. energy: -0.469 local terms energy: -102.201029 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -28.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -342.025679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.025679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.025679 (E_RNA) where: Base-Base interactions energy: -237.002 where: short stacking energy: -102.167 Base-Backbone interact. energy: -0.778 local terms energy: -104.245678 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -334.727321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.727321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.727321 (E_RNA) where: Base-Base interactions energy: -236.432 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.002 local terms energy: -98.293033 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -326.329370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.329370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.329370 (E_RNA) where: Base-Base interactions energy: -236.226 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.300 local terms energy: -89.803981 where: bonds (distance) C4'-P energy: -10.024 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -29.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -318.455624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.455624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.455624 (E_RNA) where: Base-Base interactions energy: -219.771 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.006 local terms energy: -98.678661 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -215.468141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.468141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.468141 (E_RNA) where: Base-Base interactions energy: -131.844 where: short stacking energy: -67.051 Base-Backbone interact. energy: -0.140 local terms energy: -83.484931 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -189.899375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.899375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.899375 (E_RNA) where: Base-Base interactions energy: -106.592 where: short stacking energy: -58.647 Base-Backbone interact. energy: -0.440 local terms energy: -82.866997 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -15.103 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: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -193.214338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.214338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.214338 (E_RNA) where: Base-Base interactions energy: -121.600 where: short stacking energy: -62.645 Base-Backbone interact. energy: -0.947 local terms energy: -70.667357 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -180.746614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.746614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.746614 (E_RNA) where: Base-Base interactions energy: -111.944 where: short stacking energy: -46.855 Base-Backbone interact. energy: -0.146 local terms energy: -68.657330 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -11.933 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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -342.454061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.454061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.454061 (E_RNA) where: Base-Base interactions energy: -235.928 where: short stacking energy: -105.367 Base-Backbone interact. energy: -1.418 local terms energy: -105.107499 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -28.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -347.529736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.529736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.529736 (E_RNA) where: Base-Base interactions energy: -244.194 where: short stacking energy: -105.073 Base-Backbone interact. energy: -0.000 local terms energy: -103.335579 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -340.763227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.763227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.763227 (E_RNA) where: Base-Base interactions energy: -240.229 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.050 local terms energy: -100.483695 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -335.931289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.931289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.931289 (E_RNA) where: Base-Base interactions energy: -230.112 where: short stacking energy: -104.561 Base-Backbone interact. energy: -0.612 local terms energy: -105.206799 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -29.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -324.446301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.446301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.446301 (E_RNA) where: Base-Base interactions energy: -226.634 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.864 local terms energy: -96.948469 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -323.589702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.589702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.589702 (E_RNA) where: Base-Base interactions energy: -230.973 where: short stacking energy: -102.884 Base-Backbone interact. energy: -0.216 local terms energy: -92.401681 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -10.924 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -209.303029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.303029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.303029 (E_RNA) where: Base-Base interactions energy: -138.715 where: short stacking energy: -61.009 Base-Backbone interact. energy: -0.240 local terms energy: -70.347569 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -10.072 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -204.358599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.358599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.358599 (E_RNA) where: Base-Base interactions energy: -128.521 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.385 local terms energy: -75.451956 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -181.949701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.949701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.949701 (E_RNA) where: Base-Base interactions energy: -103.209 where: short stacking energy: -53.706 Base-Backbone interact. energy: -0.765 local terms energy: -77.975719 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -9.465 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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -189.012137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.012137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.012137 (E_RNA) where: Base-Base interactions energy: -121.534 where: short stacking energy: -62.388 Base-Backbone interact. energy: -2.144 local terms energy: -65.333365 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -12.440 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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -357.366409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.366409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.366409 (E_RNA) where: Base-Base interactions energy: -248.171 where: short stacking energy: -106.790 Base-Backbone interact. energy: -0.001 local terms energy: -109.194397 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -29.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -343.037705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.037705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.037705 (E_RNA) where: Base-Base interactions energy: -237.793 where: short stacking energy: -99.604 Base-Backbone interact. energy: -0.007 local terms energy: -105.236823 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -344.651395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.651395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.651395 (E_RNA) where: Base-Base interactions energy: -234.079 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.247 local terms energy: -110.325458 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -31.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -331.560989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.560989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.560989 (E_RNA) where: Base-Base interactions energy: -239.940 where: short stacking energy: -89.457 Base-Backbone interact. energy: -0.331 local terms energy: -91.290785 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -316.993216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.993216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.993216 (E_RNA) where: Base-Base interactions energy: -220.195 where: short stacking energy: -92.606 Base-Backbone interact. energy: -0.618 local terms energy: -96.179899 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -24.128 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: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -316.858898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.858898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.858898 (E_RNA) where: Base-Base interactions energy: -219.381 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.001 local terms energy: -97.477042 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -185.836517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.836517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.836517 (E_RNA) where: Base-Base interactions energy: -107.690 where: short stacking energy: -57.962 Base-Backbone interact. energy: -0.093 local terms energy: -78.053307 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -11.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -203.411964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.411964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.411964 (E_RNA) where: Base-Base interactions energy: -133.322 where: short stacking energy: -55.732 Base-Backbone interact. energy: 0.791 local terms energy: -70.881419 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -8.158 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: 222 Temperature: 1.300000 Total energy: -193.048503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.048503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.048503 (E_RNA) where: Base-Base interactions energy: -109.508 where: short stacking energy: -55.030 Base-Backbone interact. energy: -0.320 local terms energy: -83.220683 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -15.011 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: 222 Temperature: 1.350000 Total energy: -174.022022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.022022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.022022 (E_RNA) where: Base-Base interactions energy: -104.159 where: short stacking energy: -49.703 Base-Backbone interact. energy: 0.023 local terms energy: -69.885717 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -344.571496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.571496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.571496 (E_RNA) where: Base-Base interactions energy: -239.585 where: short stacking energy: -108.329 Base-Backbone interact. energy: -0.002 local terms energy: -104.984399 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -30.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -342.469638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.469638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.469638 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -104.732 Base-Backbone interact. energy: -0.590 local terms energy: -103.145109 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -30.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -338.155240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.155240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.155240 (E_RNA) where: Base-Base interactions energy: -232.287 where: short stacking energy: -99.974 Base-Backbone interact. energy: -0.005 local terms energy: -105.862762 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -324.580151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.580151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.580151 (E_RNA) where: Base-Base interactions energy: -236.150 where: short stacking energy: -93.602 Base-Backbone interact. energy: 1.667 local terms energy: -90.096781 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -325.357065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.357065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.357065 (E_RNA) where: Base-Base interactions energy: -225.127 where: short stacking energy: -94.402 Base-Backbone interact. energy: -0.020 local terms energy: -100.210261 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -315.094997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.094997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.094997 (E_RNA) where: Base-Base interactions energy: -218.739 where: short stacking energy: -92.392 Base-Backbone interact. energy: -0.006 local terms energy: -96.349764 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -192.496681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.496681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.496681 (E_RNA) where: Base-Base interactions energy: -112.256 where: short stacking energy: -60.207 Base-Backbone interact. energy: -1.258 local terms energy: -78.982825 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -13.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -186.562834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.562834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.562834 (E_RNA) where: Base-Base interactions energy: -109.948 where: short stacking energy: -52.098 Base-Backbone interact. energy: -0.207 local terms energy: -76.407551 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -9.188 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: 3 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -203.670741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.670741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.670741 (E_RNA) where: Base-Base interactions energy: -136.777 where: short stacking energy: -60.712 Base-Backbone interact. energy: -0.049 local terms energy: -66.845436 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -11.126 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -163.312666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.312666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.312666 (E_RNA) where: Base-Base interactions energy: -98.883 where: short stacking energy: -43.900 Base-Backbone interact. energy: 0.321 local terms energy: -64.750963 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -9.774 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: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -352.763167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.763167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.763167 (E_RNA) where: Base-Base interactions energy: -246.040 where: short stacking energy: -107.668 Base-Backbone interact. energy: -0.503 local terms energy: -106.220405 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -32.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -343.005796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.005796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.005796 (E_RNA) where: Base-Base interactions energy: -234.907 where: short stacking energy: -101.736 Base-Backbone interact. energy: 0.985 local terms energy: -109.083406 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -334.078092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.078092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.078092 (E_RNA) where: Base-Base interactions energy: -245.209 where: short stacking energy: -100.257 Base-Backbone interact. energy: -0.849 local terms energy: -88.020412 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -324.601636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.601636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.601636 (E_RNA) where: Base-Base interactions energy: -222.139 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.100 local terms energy: -102.362996 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -331.279044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.279044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.279044 (E_RNA) where: Base-Base interactions energy: -233.602 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.005 local terms energy: -97.671520 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -29.082 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -320.945690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.945690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.945690 (E_RNA) where: Base-Base interactions energy: -233.775 where: short stacking energy: -90.712 Base-Backbone interact. energy: -0.469 local terms energy: -86.702210 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -26.933 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: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -200.678846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.678846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.678846 (E_RNA) where: Base-Base interactions energy: -129.139 where: short stacking energy: -58.195 Base-Backbone interact. energy: 2.431 local terms energy: -73.970760 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -11.666 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -197.977074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.977074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.977074 (E_RNA) where: Base-Base interactions energy: -115.639 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.343 local terms energy: -81.994503 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -17.821 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -171.717067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.717067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.717067 (E_RNA) where: Base-Base interactions energy: -99.324 where: short stacking energy: -48.739 Base-Backbone interact. energy: -1.385 local terms energy: -71.008143 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -13.936 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: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -189.080694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.080694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.080694 (E_RNA) where: Base-Base interactions energy: -107.855 where: short stacking energy: -46.763 Base-Backbone interact. energy: 1.491 local terms energy: -82.716729 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -9.941 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: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -355.267445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.267445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.267445 (E_RNA) where: Base-Base interactions energy: -248.984 where: short stacking energy: -111.521 Base-Backbone interact. energy: -0.238 local terms energy: -106.045516 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -30.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -336.810910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.810910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.810910 (E_RNA) where: Base-Base interactions energy: -241.897 where: short stacking energy: -106.743 Base-Backbone interact. energy: -0.154 local terms energy: -94.759588 where: bonds (distance) C4'-P energy: -6.491 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -338.201163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.201163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.201163 (E_RNA) where: Base-Base interactions energy: -231.807 where: short stacking energy: -99.918 Base-Backbone interact. energy: -0.793 local terms energy: -105.600705 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -322.614134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.614134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.614134 (E_RNA) where: Base-Base interactions energy: -226.634 where: short stacking energy: -103.015 Base-Backbone interact. energy: -0.371 local terms energy: -95.609067 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -30.089 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: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -327.503459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.503459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.503459 (E_RNA) where: Base-Base interactions energy: -223.867 where: short stacking energy: -99.432 Base-Backbone interact. energy: -1.785 local terms energy: -101.851708 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -311.968708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.968708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.968708 (E_RNA) where: Base-Base interactions energy: -222.945 where: short stacking energy: -89.486 Base-Backbone interact. energy: -0.805 local terms energy: -88.218767 where: bonds (distance) C4'-P energy: -9.822 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -205.565925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.565925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.565925 (E_RNA) where: Base-Base interactions energy: -121.952 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.145 local terms energy: -83.468727 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -18.515 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: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -183.736667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.736667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.736667 (E_RNA) where: Base-Base interactions energy: -107.250 where: short stacking energy: -63.746 Base-Backbone interact. energy: -0.171 local terms energy: -76.315778 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -8.526 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -182.026647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.026647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.026647 (E_RNA) where: Base-Base interactions energy: -105.888 where: short stacking energy: -60.525 Base-Backbone interact. energy: -0.097 local terms energy: -76.041844 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -18.050 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: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -195.268760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.268760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.268760 (E_RNA) where: Base-Base interactions energy: -128.541 where: short stacking energy: -54.412 Base-Backbone interact. energy: 0.067 local terms energy: -66.794475 where: bonds (distance) C4'-P energy: -17.146 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -7.114 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: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -341.612761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.612761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.612761 (E_RNA) where: Base-Base interactions energy: -230.466 where: short stacking energy: -105.891 Base-Backbone interact. energy: -0.284 local terms energy: -110.862772 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -28.138 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: 4 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -343.699292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.699292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.699292 (E_RNA) where: Base-Base interactions energy: -240.139 where: short stacking energy: -107.062 Base-Backbone interact. energy: 0.696 local terms energy: -104.256662 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -330.107314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.107314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.107314 (E_RNA) where: Base-Base interactions energy: -229.766 where: short stacking energy: -92.924 Base-Backbone interact. energy: -0.642 local terms energy: -99.699574 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -24.859 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: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -323.103846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.103846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.103846 (E_RNA) where: Base-Base interactions energy: -222.413 where: short stacking energy: -97.893 Base-Backbone interact. energy: -0.349 local terms energy: -100.342091 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -327.685714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.685714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.685714 (E_RNA) where: Base-Base interactions energy: -231.887 where: short stacking energy: -99.258 Base-Backbone interact. energy: -0.012 local terms energy: -95.786696 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -322.186761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.186761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.186761 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -94.370 Base-Backbone interact. energy: -0.009 local terms energy: -100.896603 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -30.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -195.091198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.091198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.091198 (E_RNA) where: Base-Base interactions energy: -118.421 where: short stacking energy: -61.570 Base-Backbone interact. energy: -0.773 local terms energy: -75.897284 where: bonds (distance) C4'-P energy: -11.952 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -17.511 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -223.743695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.743695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.743695 (E_RNA) where: Base-Base interactions energy: -145.821 where: short stacking energy: -73.241 Base-Backbone interact. energy: -0.436 local terms energy: -77.487149 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -13.723 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -235.024388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.024388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.024388 (E_RNA) where: Base-Base interactions energy: -163.989 where: short stacking energy: -72.058 Base-Backbone interact. energy: -0.102 local terms energy: -70.933970 where: bonds (distance) C4'-P energy: -12.044 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -4.160 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -176.223728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.223728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.223728 (E_RNA) where: Base-Base interactions energy: -109.764 where: short stacking energy: -48.631 Base-Backbone interact. energy: -0.353 local terms energy: -66.106507 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.546 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -349.038368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.038368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.038368 (E_RNA) where: Base-Base interactions energy: -251.745 where: short stacking energy: -97.535 Base-Backbone interact. energy: -0.565 local terms energy: -96.728318 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -27.937 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: 227 Temperature: 0.950000 Total energy: -337.462528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.462528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.462528 (E_RNA) where: Base-Base interactions energy: -234.916 where: short stacking energy: -98.487 Base-Backbone interact. energy: -1.382 local terms energy: -101.165403 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -29.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -331.626628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.626628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.626628 (E_RNA) where: Base-Base interactions energy: -232.772 where: short stacking energy: -98.826 Base-Backbone interact. energy: -0.168 local terms energy: -98.686436 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -331.060383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.060383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.060383 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.377 local terms energy: -94.400667 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -326.757993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.757993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.757993 (E_RNA) where: Base-Base interactions energy: -233.483 where: short stacking energy: -92.253 Base-Backbone interact. energy: -0.004 local terms energy: -93.271735 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -26.372 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: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -312.144792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.144792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.144792 (E_RNA) where: Base-Base interactions energy: -223.120 where: short stacking energy: -90.379 Base-Backbone interact. energy: -1.184 local terms energy: -87.841349 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -191.157261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.157261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.157261 (E_RNA) where: Base-Base interactions energy: -121.772 where: short stacking energy: -65.387 Base-Backbone interact. energy: -0.599 local terms energy: -68.786099 where: bonds (distance) C4'-P energy: -5.677 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -14.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -240.268231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.268231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.268231 (E_RNA) where: Base-Base interactions energy: -164.903 where: short stacking energy: -78.186 Base-Backbone interact. energy: -0.064 local terms energy: -75.301496 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -20.333 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -184.243035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.243035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.243035 (E_RNA) where: Base-Base interactions energy: -111.785 where: short stacking energy: -65.097 Base-Backbone interact. energy: -0.242 local terms energy: -72.216261 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -19.295 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -14.842 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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -163.665965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.665965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.665965 (E_RNA) where: Base-Base interactions energy: -98.927 where: short stacking energy: -38.704 Base-Backbone interact. energy: 0.240 local terms energy: -64.978333 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -13.861 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -12.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -348.220934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.220934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.220934 (E_RNA) where: Base-Base interactions energy: -240.558 where: short stacking energy: -99.848 Base-Backbone interact. energy: -1.154 local terms energy: -106.509329 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -26.421 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -349.528211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.528211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.528211 (E_RNA) where: Base-Base interactions energy: -241.057 where: short stacking energy: -103.404 Base-Backbone interact. energy: -0.331 local terms energy: -108.139843 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -29.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -335.341121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.341121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.341121 (E_RNA) where: Base-Base interactions energy: -227.344 where: short stacking energy: -108.135 Base-Backbone interact. energy: -0.089 local terms energy: -107.908410 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -332.880643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.880643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.880643 (E_RNA) where: Base-Base interactions energy: -242.468 where: short stacking energy: -88.437 Base-Backbone interact. energy: -1.670 local terms energy: -88.742669 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -339.342535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.342535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.342535 (E_RNA) where: Base-Base interactions energy: -229.219 where: short stacking energy: -96.641 Base-Backbone interact. energy: -2.657 local terms energy: -107.466303 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -14.743 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -33.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -325.770234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.770234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.770234 (E_RNA) where: Base-Base interactions energy: -226.046 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.016 local terms energy: -99.707556 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -218.472534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.472534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.472534 (E_RNA) where: Base-Base interactions energy: -136.733 where: short stacking energy: -70.196 Base-Backbone interact. energy: -0.218 local terms energy: -81.521582 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -17.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -193.684927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.684927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.684927 (E_RNA) where: Base-Base interactions energy: -120.680 where: short stacking energy: -57.079 Base-Backbone interact. energy: -0.233 local terms energy: -72.771494 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -12.238 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: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -196.846113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.846113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.846113 (E_RNA) where: Base-Base interactions energy: -133.204 where: short stacking energy: -55.259 Base-Backbone interact. energy: 1.220 local terms energy: -64.861625 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -177.674731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.674731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.674731 (E_RNA) where: Base-Base interactions energy: -104.151 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.521 local terms energy: -73.002227 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -10.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -345.538511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.538511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.538511 (E_RNA) where: Base-Base interactions energy: -244.034 where: short stacking energy: -103.982 Base-Backbone interact. energy: -1.060 local terms energy: -100.443997 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -341.624440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.624440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.624440 (E_RNA) where: Base-Base interactions energy: -247.074 where: short stacking energy: -101.514 Base-Backbone interact. energy: -0.068 local terms energy: -94.482687 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -339.339630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.339630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.339630 (E_RNA) where: Base-Base interactions energy: -232.949 where: short stacking energy: -105.685 Base-Backbone interact. energy: -0.015 local terms energy: -106.375603 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -30.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -331.082549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.082549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.082549 (E_RNA) where: Base-Base interactions energy: -230.524 where: short stacking energy: -97.613 Base-Backbone interact. energy: -0.336 local terms energy: -100.222323 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -29.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -325.179424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.179424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.179424 (E_RNA) where: Base-Base interactions energy: -237.792 where: short stacking energy: -89.045 Base-Backbone interact. energy: 2.336 local terms energy: -89.723414 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -315.588889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.588889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.588889 (E_RNA) where: Base-Base interactions energy: -224.998 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.287 local terms energy: -90.304126 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -10.435 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -225.900910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.900910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.900910 (E_RNA) where: Base-Base interactions energy: -142.143 where: short stacking energy: -65.903 Base-Backbone interact. energy: -0.031 local terms energy: -83.726380 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -17.545 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -232.536099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.536099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.536099 (E_RNA) where: Base-Base interactions energy: -147.273 where: short stacking energy: -68.861 Base-Backbone interact. energy: -0.265 local terms energy: -84.997405 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -18.948 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: 9, replica: 9 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -195.771335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.771335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.771335 (E_RNA) where: Base-Base interactions energy: -122.838 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.019 local terms energy: -72.914366 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -186.367878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.367878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.367878 (E_RNA) where: Base-Base interactions energy: -115.239 where: short stacking energy: -64.202 Base-Backbone interact. energy: -0.103 local terms energy: -71.025878 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -345.531998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.531998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.531998 (E_RNA) where: Base-Base interactions energy: -235.780 where: short stacking energy: -98.971 Base-Backbone interact. energy: 0.305 local terms energy: -110.057161 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -32.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -344.760774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.760774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.760774 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -103.435 Base-Backbone interact. energy: -0.007 local terms energy: -108.483866 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -21.682 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -336.967983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.967983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.967983 (E_RNA) where: Base-Base interactions energy: -230.704 where: short stacking energy: -104.323 Base-Backbone interact. energy: -0.005 local terms energy: -106.258578 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -31.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -340.200658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.200658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.200658 (E_RNA) where: Base-Base interactions energy: -240.447 where: short stacking energy: -105.947 Base-Backbone interact. energy: -0.587 local terms energy: -99.166287 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -318.460860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.460860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.460860 (E_RNA) where: Base-Base interactions energy: -240.041 where: short stacking energy: -87.462 Base-Backbone interact. energy: -0.626 local terms energy: -77.793421 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -312.346997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.346997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.346997 (E_RNA) where: Base-Base interactions energy: -225.534 where: short stacking energy: -79.431 Base-Backbone interact. energy: 0.436 local terms energy: -87.249014 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -9.889 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -249.778693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.778693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.778693 (E_RNA) where: Base-Base interactions energy: -162.309 where: short stacking energy: -76.434 Base-Backbone interact. energy: -0.570 local terms energy: -86.899399 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -20.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -213.154227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.154227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.154227 (E_RNA) where: Base-Base interactions energy: -143.479 where: short stacking energy: -61.753 Base-Backbone interact. energy: 1.224 local terms energy: -70.899052 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -14.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -166.973891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.973891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.973891 (E_RNA) where: Base-Base interactions energy: -115.912 where: short stacking energy: -52.121 Base-Backbone interact. energy: 0.117 local terms energy: -51.179176 where: bonds (distance) C4'-P energy: -7.859 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -6.663 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: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -169.215383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.215383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.215383 (E_RNA) where: Base-Base interactions energy: -98.796 where: short stacking energy: -47.753 Base-Backbone interact. energy: 0.240 local terms energy: -70.659387 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -5.309 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: 231 Temperature: 0.900000 Total energy: -345.734889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.734889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.734889 (E_RNA) where: Base-Base interactions energy: -237.311 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.197 local terms energy: -108.226862 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -344.353403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.353403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.353403 (E_RNA) where: Base-Base interactions energy: -239.100 where: short stacking energy: -105.968 Base-Backbone interact. energy: -0.013 local terms energy: -105.240592 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -332.907902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.907902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.907902 (E_RNA) where: Base-Base interactions energy: -232.023 where: short stacking energy: -106.816 Base-Backbone interact. energy: -0.001 local terms energy: -100.883886 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -333.770323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.770323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.770323 (E_RNA) where: Base-Base interactions energy: -233.353 where: short stacking energy: -94.010 Base-Backbone interact. energy: -0.011 local terms energy: -100.406181 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -327.130941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.130941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.130941 (E_RNA) where: Base-Base interactions energy: -228.282 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.178 local terms energy: -98.671051 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -27.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -315.979650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.979650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.979650 (E_RNA) where: Base-Base interactions energy: -222.913 where: short stacking energy: -90.649 Base-Backbone interact. energy: -0.852 local terms energy: -92.214298 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -257.935541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.935541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.935541 (E_RNA) where: Base-Base interactions energy: -173.688 where: short stacking energy: -83.061 Base-Backbone interact. energy: -0.942 local terms energy: -83.305192 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -20.568 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: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -185.632553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.632553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.632553 (E_RNA) where: Base-Base interactions energy: -107.188 where: short stacking energy: -51.336 Base-Backbone interact. energy: -0.204 local terms energy: -78.240498 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -15.108 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -232.435149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.435149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.435149 (E_RNA) where: Base-Base interactions energy: -153.980 where: short stacking energy: -64.179 Base-Backbone interact. energy: -1.043 local terms energy: -77.412842 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -167.299868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.299868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.299868 (E_RNA) where: Base-Base interactions energy: -97.773 where: short stacking energy: -47.190 Base-Backbone interact. energy: -1.054 local terms energy: -68.473056 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -9.860 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -343.272759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.272759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.272759 (E_RNA) where: Base-Base interactions energy: -241.372 where: short stacking energy: -95.357 Base-Backbone interact. energy: -0.429 local terms energy: -101.471881 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -25.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -342.884230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.884230 (E_RNA) where: Base-Base interactions energy: -234.421 where: short stacking energy: -102.732 Base-Backbone interact. energy: -0.262 local terms energy: -108.201320 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -29.344 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: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -340.746407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.746407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.746407 (E_RNA) where: Base-Base interactions energy: -239.912 where: short stacking energy: -107.467 Base-Backbone interact. energy: 0.011 local terms energy: -100.845435 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -325.866076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.866076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.866076 (E_RNA) where: Base-Base interactions energy: -233.855 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.020 local terms energy: -91.990906 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -19.436 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -321.438726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.438726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.438726 (E_RNA) where: Base-Base interactions energy: -234.002 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.534 local terms energy: -86.902686 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -19.166 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: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -316.130069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.130069 (E_RNA) where: Base-Base interactions energy: -224.269 where: short stacking energy: -98.385 Base-Backbone interact. energy: -0.001 local terms energy: -91.860712 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -28.477 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -264.155496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.155496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.155496 (E_RNA) where: Base-Base interactions energy: -165.685 where: short stacking energy: -84.558 Base-Backbone interact. energy: -0.023 local terms energy: -98.446902 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -25.976 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: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -189.293263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.293263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.293263 (E_RNA) where: Base-Base interactions energy: -115.526 where: short stacking energy: -66.516 Base-Backbone interact. energy: -0.113 local terms energy: -73.654496 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -11.301 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -250.962325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.962325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.962325 (E_RNA) where: Base-Base interactions energy: -173.361 where: short stacking energy: -79.066 Base-Backbone interact. energy: -0.271 local terms energy: -77.330651 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -16.608 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -162.590919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.590919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.590919 (E_RNA) where: Base-Base interactions energy: -90.771 where: short stacking energy: -49.264 Base-Backbone interact. energy: -0.137 local terms energy: -71.682843 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -347.986750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.986750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.986750 (E_RNA) where: Base-Base interactions energy: -242.314 where: short stacking energy: -99.420 Base-Backbone interact. energy: -0.206 local terms energy: -105.466668 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -25.155 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -346.924540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.924540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.924540 (E_RNA) where: Base-Base interactions energy: -234.786 where: short stacking energy: -102.118 Base-Backbone interact. energy: -0.633 local terms energy: -111.505828 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -344.143328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.143328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.143328 (E_RNA) where: Base-Base interactions energy: -240.694 where: short stacking energy: -94.804 Base-Backbone interact. energy: -0.056 local terms energy: -103.393595 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -329.086503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.086503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.086503 (E_RNA) where: Base-Base interactions energy: -230.240 where: short stacking energy: -91.354 Base-Backbone interact. energy: -0.064 local terms energy: -98.781829 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -328.429378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.429378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.429378 (E_RNA) where: Base-Base interactions energy: -225.902 where: short stacking energy: -93.726 Base-Backbone interact. energy: -0.005 local terms energy: -102.523231 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -27.437 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: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -258.557525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.557525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.557525 (E_RNA) where: Base-Base interactions energy: -175.413 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.737 local terms energy: -82.408196 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -295.942548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.942548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.942548 (E_RNA) where: Base-Base interactions energy: -214.096 where: short stacking energy: -81.154 Base-Backbone interact. energy: 0.507 local terms energy: -82.353371 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -224.246077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.246077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.246077 (E_RNA) where: Base-Base interactions energy: -152.816 where: short stacking energy: -70.400 Base-Backbone interact. energy: -0.140 local terms energy: -71.289437 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -16.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -175.464534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.464534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.464534 (E_RNA) where: Base-Base interactions energy: -105.317 where: short stacking energy: -60.446 Base-Backbone interact. energy: -0.286 local terms energy: -69.861455 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -13.343 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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -176.734232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.734232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.734232 (E_RNA) where: Base-Base interactions energy: -107.857 where: short stacking energy: -55.588 Base-Backbone interact. energy: -0.083 local terms energy: -68.793980 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -346.635556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.635556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.635556 (E_RNA) where: Base-Base interactions energy: -236.602 where: short stacking energy: -105.165 Base-Backbone interact. energy: -0.760 local terms energy: -109.273485 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -344.889236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.889236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.889236 (E_RNA) where: Base-Base interactions energy: -244.835 where: short stacking energy: -88.706 Base-Backbone interact. energy: -0.221 local terms energy: -99.832630 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -20.094 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: 5 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -344.283212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.283212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.283212 (E_RNA) where: Base-Base interactions energy: -241.448 where: short stacking energy: -102.366 Base-Backbone interact. energy: -0.074 local terms energy: -102.761468 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -335.514475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.514475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.514475 (E_RNA) where: Base-Base interactions energy: -228.523 where: short stacking energy: -101.676 Base-Backbone interact. energy: -0.007 local terms energy: -106.985199 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -320.122762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.122762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.122762 (E_RNA) where: Base-Base interactions energy: -233.930 where: short stacking energy: -89.185 Base-Backbone interact. energy: -0.424 local terms energy: -85.769536 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -253.640411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.640411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.640411 (E_RNA) where: Base-Base interactions energy: -169.613 where: short stacking energy: -80.738 Base-Backbone interact. energy: -1.812 local terms energy: -82.215003 where: bonds (distance) C4'-P energy: -10.126 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -25.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -290.265774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.265774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.265774 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -88.121 Base-Backbone interact. energy: -0.217 local terms energy: -83.905355 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -13.868 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -189.810983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.810983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.810983 (E_RNA) where: Base-Base interactions energy: -110.325 where: short stacking energy: -49.225 Base-Backbone interact. energy: -1.216 local terms energy: -78.269536 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -184.106104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.106104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.106104 (E_RNA) where: Base-Base interactions energy: -107.635 where: short stacking energy: -57.033 Base-Backbone interact. energy: 0.402 local terms energy: -76.873553 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -13.235 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: 234 Temperature: 1.350000 Total energy: -162.449684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.449684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.449684 (E_RNA) where: Base-Base interactions energy: -96.603 where: short stacking energy: -43.390 Base-Backbone interact. energy: -0.092 local terms energy: -65.753985 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -12.162 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: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -346.946854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.946854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.946854 (E_RNA) where: Base-Base interactions energy: -240.742 where: short stacking energy: -104.781 Base-Backbone interact. energy: -0.431 local terms energy: -105.774326 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -339.270259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.270259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.270259 (E_RNA) where: Base-Base interactions energy: -238.481 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.196 local terms energy: -100.593415 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -337.095383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.095383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.095383 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -101.139 Base-Backbone interact. energy: -1.179 local terms energy: -93.681147 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -331.343911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.343911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.343911 (E_RNA) where: Base-Base interactions energy: -235.068 where: short stacking energy: -88.093 Base-Backbone interact. energy: -0.050 local terms energy: -96.225804 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -26.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -324.026462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.026462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.026462 (E_RNA) where: Base-Base interactions energy: -228.699 where: short stacking energy: -95.387 Base-Backbone interact. energy: -0.642 local terms energy: -94.685801 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -305.957405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.957405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.957405 (E_RNA) where: Base-Base interactions energy: -211.542 where: short stacking energy: -98.900 Base-Backbone interact. energy: -0.529 local terms energy: -93.886898 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -29.328 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: 3 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -255.633167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.633167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.633167 (E_RNA) where: Base-Base interactions energy: -161.950 where: short stacking energy: -74.280 Base-Backbone interact. energy: -0.054 local terms energy: -93.629050 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -185.508062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.508062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.508062 (E_RNA) where: Base-Base interactions energy: -107.945 where: short stacking energy: -52.812 Base-Backbone interact. energy: -0.483 local terms energy: -77.079487 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -10.271 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: 235 Temperature: 1.300000 Total energy: -201.328643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.328643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.328643 (E_RNA) where: Base-Base interactions energy: -126.162 where: short stacking energy: -61.425 Base-Backbone interact. energy: 0.201 local terms energy: -75.367303 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -111.535052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.535052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.535052 (E_RNA) where: Base-Base interactions energy: -52.815 where: short stacking energy: -35.325 Base-Backbone interact. energy: 0.139 local terms energy: -58.859207 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -9.551 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -349.669036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.669036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.669036 (E_RNA) where: Base-Base interactions energy: -236.469 where: short stacking energy: -102.525 Base-Backbone interact. energy: -0.486 local terms energy: -112.713636 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -343.633404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.633404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.633404 (E_RNA) where: Base-Base interactions energy: -243.198 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.134 local terms energy: -100.301283 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -342.479043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.479043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.479043 (E_RNA) where: Base-Base interactions energy: -242.844 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.101 local terms energy: -99.534665 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -25.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -340.255577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.255577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.255577 (E_RNA) where: Base-Base interactions energy: -239.806 where: short stacking energy: -96.625 Base-Backbone interact. energy: -1.318 local terms energy: -99.132066 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -329.142872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.142872 (E_RNA) where: Base-Base interactions energy: -242.223 where: short stacking energy: -103.908 Base-Backbone interact. energy: -0.150 local terms energy: -86.769571 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -26.112 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: 6, replica: 10 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -313.835381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.835381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835381 (E_RNA) where: Base-Base interactions energy: -222.771 where: short stacking energy: -99.944 Base-Backbone interact. energy: -0.042 local terms energy: -91.021831 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -244.710189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.710189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.710189 (E_RNA) where: Base-Base interactions energy: -164.386 where: short stacking energy: -76.250 Base-Backbone interact. energy: 1.775 local terms energy: -82.099496 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -190.955899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.955899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.955899 (E_RNA) where: Base-Base interactions energy: -118.271 where: short stacking energy: -61.810 Base-Backbone interact. energy: 1.293 local terms energy: -73.978373 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -201.372204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.372204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.372204 (E_RNA) where: Base-Base interactions energy: -117.782 where: short stacking energy: -54.756 Base-Backbone interact. energy: -0.340 local terms energy: -83.250265 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -13.394 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: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -117.231356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.231356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.231356 (E_RNA) where: Base-Base interactions energy: -53.866 where: short stacking energy: -25.893 Base-Backbone interact. energy: 1.972 local terms energy: -65.337311 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -345.562169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.562169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.562169 (E_RNA) where: Base-Base interactions energy: -234.839 where: short stacking energy: -102.087 Base-Backbone interact. energy: -0.000 local terms energy: -110.722745 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -341.268750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.268750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.268750 (E_RNA) where: Base-Base interactions energy: -241.062 where: short stacking energy: -99.825 Base-Backbone interact. energy: -0.081 local terms energy: -100.124906 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -26.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -337.393299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.393299 (E_RNA) where: Base-Base interactions energy: -239.220 where: short stacking energy: -90.934 Base-Backbone interact. energy: -1.153 local terms energy: -97.020522 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -339.274048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.274048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.274048 (E_RNA) where: Base-Base interactions energy: -234.724 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.004 local terms energy: -104.545354 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -28.451 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -330.665452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.665452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.665452 (E_RNA) where: Base-Base interactions energy: -236.236 where: short stacking energy: -98.446 Base-Backbone interact. energy: -0.310 local terms energy: -94.118707 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -7.786 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -312.149122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.149122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.149122 (E_RNA) where: Base-Base interactions energy: -220.133 where: short stacking energy: -99.340 Base-Backbone interact. energy: -0.018 local terms energy: -91.998144 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -259.691417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.691417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.691417 (E_RNA) where: Base-Base interactions energy: -170.162 where: short stacking energy: -84.617 Base-Backbone interact. energy: -0.124 local terms energy: -89.405311 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -178.057794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.057794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.057794 (E_RNA) where: Base-Base interactions energy: -110.682 where: short stacking energy: -63.244 Base-Backbone interact. energy: 0.974 local terms energy: -68.350004 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -12.990 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -13.538 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: 237 Temperature: 1.300000 Total energy: -194.153799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.153799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.153799 (E_RNA) where: Base-Base interactions energy: -123.395 where: short stacking energy: -63.194 Base-Backbone interact. energy: -0.432 local terms energy: -70.326080 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -5.422 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -17.971 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -111.696699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.696699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.696699 (E_RNA) where: Base-Base interactions energy: -53.107 where: short stacking energy: -45.035 Base-Backbone interact. energy: 0.553 local terms energy: -59.143103 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -4.851 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: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -345.822299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.822299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.822299 (E_RNA) where: Base-Base interactions energy: -240.191 where: short stacking energy: -105.100 Base-Backbone interact. energy: -0.179 local terms energy: -105.452491 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -341.420288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.420288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.420288 (E_RNA) where: Base-Base interactions energy: -237.859 where: short stacking energy: -99.534 Base-Backbone interact. energy: -0.020 local terms energy: -103.541716 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -338.049537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.049537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.049537 (E_RNA) where: Base-Base interactions energy: -243.011 where: short stacking energy: -101.363 Base-Backbone interact. energy: -0.111 local terms energy: -94.927344 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -25.861 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: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -336.889775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.889775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.889775 (E_RNA) where: Base-Base interactions energy: -242.844 where: short stacking energy: -113.779 Base-Backbone interact. energy: 1.448 local terms energy: -95.492994 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -321.534044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.534044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.534044 (E_RNA) where: Base-Base interactions energy: -233.167 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.096 local terms energy: -88.270933 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -313.307140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.307140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.307140 (E_RNA) where: Base-Base interactions energy: -216.046 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.690 local terms energy: -96.571056 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -201.747711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.747711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.747711 (E_RNA) where: Base-Base interactions energy: -119.628 where: short stacking energy: -63.171 Base-Backbone interact. energy: -0.276 local terms energy: -81.842954 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -18.450 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -243.336348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.336348 (E_RNA) where: Base-Base interactions energy: -167.840 where: short stacking energy: -80.376 Base-Backbone interact. energy: -1.242 local terms energy: -74.254296 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -7.906 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -18.057 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -193.840280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.840280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.840280 (E_RNA) where: Base-Base interactions energy: -117.131 where: short stacking energy: -50.233 Base-Backbone interact. energy: -0.172 local terms energy: -76.537128 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -105.893460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.893460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.893460 (E_RNA) where: Base-Base interactions energy: -45.269 where: short stacking energy: -28.432 Base-Backbone interact. energy: -1.433 local terms energy: -59.192014 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -7.651 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -345.576590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.576590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.576590 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -104.245 Base-Backbone interact. energy: -1.121 local terms energy: -108.297966 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -28.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -345.237159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.237159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237159 (E_RNA) where: Base-Base interactions energy: -243.219 where: short stacking energy: -100.278 Base-Backbone interact. energy: -0.446 local terms energy: -101.572825 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -340.232659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.232659 (E_RNA) where: Base-Base interactions energy: -231.376 where: short stacking energy: -97.606 Base-Backbone interact. energy: -0.070 local terms energy: -108.787022 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -27.303 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: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -336.000469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.000469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.000469 (E_RNA) where: Base-Base interactions energy: -233.881 where: short stacking energy: -103.274 Base-Backbone interact. energy: 0.090 local terms energy: -102.209356 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -327.744365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.744365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.744365 (E_RNA) where: Base-Base interactions energy: -230.333 where: short stacking energy: -104.870 Base-Backbone interact. energy: -0.293 local terms energy: -97.118296 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -30.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -311.274785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.274785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.274785 (E_RNA) where: Base-Base interactions energy: -217.741 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.371 local terms energy: -93.163625 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -195.602961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.602961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.602961 (E_RNA) where: Base-Base interactions energy: -112.741 where: short stacking energy: -59.468 Base-Backbone interact. energy: -0.509 local terms energy: -82.353016 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -244.696958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.696958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.696958 (E_RNA) where: Base-Base interactions energy: -164.128 where: short stacking energy: -73.430 Base-Backbone interact. energy: -0.225 local terms energy: -80.344082 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -18.309 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: 3 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -240.952102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.952102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.952102 (E_RNA) where: Base-Base interactions energy: -164.140 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.187 local terms energy: -76.625434 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -15.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -133.684127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.684127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.684127 (E_RNA) where: Base-Base interactions energy: -71.557 where: short stacking energy: -24.391 Base-Backbone interact. energy: -0.484 local terms energy: -61.643870 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -10.719 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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -345.531169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.531169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.531169 (E_RNA) where: Base-Base interactions energy: -234.156 where: short stacking energy: -100.752 Base-Backbone interact. energy: -0.249 local terms energy: -111.125610 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -30.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -338.975381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.975381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.975381 (E_RNA) where: Base-Base interactions energy: -235.020 where: short stacking energy: -99.902 Base-Backbone interact. energy: -0.156 local terms energy: -103.799204 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -339.874013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.874013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.874013 (E_RNA) where: Base-Base interactions energy: -242.201 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.103 local terms energy: -97.570254 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -27.867 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: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -338.195450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.195450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.195450 (E_RNA) where: Base-Base interactions energy: -237.423 where: short stacking energy: -100.795 Base-Backbone interact. energy: -0.281 local terms energy: -100.491636 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -329.198682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.198682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.198682 (E_RNA) where: Base-Base interactions energy: -229.175 where: short stacking energy: -98.149 Base-Backbone interact. energy: -0.098 local terms energy: -99.925633 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -327.322745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.322745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.322745 (E_RNA) where: Base-Base interactions energy: -227.415 where: short stacking energy: -97.283 Base-Backbone interact. energy: -0.002 local terms energy: -99.905139 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -241.318011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.318011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.318011 (E_RNA) where: Base-Base interactions energy: -160.946 where: short stacking energy: -70.161 Base-Backbone interact. energy: -0.670 local terms energy: -79.701810 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -13.923 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: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -187.457522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.457522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.457522 (E_RNA) where: Base-Base interactions energy: -107.008 where: short stacking energy: -61.928 Base-Backbone interact. energy: 0.089 local terms energy: -80.538760 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -20.997 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -202.461743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.461743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.461743 (E_RNA) where: Base-Base interactions energy: -146.213 where: short stacking energy: -54.147 Base-Backbone interact. energy: -0.175 local terms energy: -56.074249 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -12.811 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -12.673 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: 10, replica: 3 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -181.561875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.561875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.561875 (E_RNA) where: Base-Base interactions energy: -114.452 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.308 local terms energy: -66.801479 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -10.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -346.025333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.025333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.025333 (E_RNA) where: Base-Base interactions energy: -239.644 where: short stacking energy: -100.440 Base-Backbone interact. energy: -0.732 local terms energy: -105.649407 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -348.593724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.593724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.593724 (E_RNA) where: Base-Base interactions energy: -242.094 where: short stacking energy: -108.074 Base-Backbone interact. energy: -0.006 local terms energy: -106.493810 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -333.816827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.816827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.816827 (E_RNA) where: Base-Base interactions energy: -233.901 where: short stacking energy: -94.952 Base-Backbone interact. energy: -0.050 local terms energy: -99.866755 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -326.532515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.532515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.532515 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -95.140 Base-Backbone interact. energy: -0.712 local terms energy: -95.121246 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -323.888835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.888835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.888835 (E_RNA) where: Base-Base interactions energy: -218.062 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.008 local terms energy: -105.818662 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -321.868048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.868048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.868048 (E_RNA) where: Base-Base interactions energy: -223.016 where: short stacking energy: -102.751 Base-Backbone interact. energy: -0.982 local terms energy: -97.869979 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -260.246833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.246833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.246833 (E_RNA) where: Base-Base interactions energy: -172.454 where: short stacking energy: -83.326 Base-Backbone interact. energy: -0.558 local terms energy: -87.235244 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -22.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -193.920064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.920064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.920064 (E_RNA) where: Base-Base interactions energy: -116.648 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.126 local terms energy: -77.146154 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -157.128119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.128119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.128119 (E_RNA) where: Base-Base interactions energy: -87.348 where: short stacking energy: -42.280 Base-Backbone interact. energy: -0.254 local terms energy: -69.526121 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -8.998 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: 10, replica: 3 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -195.044973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.044973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.044973 (E_RNA) where: Base-Base interactions energy: -125.519 where: short stacking energy: -57.763 Base-Backbone interact. energy: -0.172 local terms energy: -69.354177 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -12.799 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: 1, replica: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -352.785272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.785272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.785272 (E_RNA) where: Base-Base interactions energy: -243.920 where: short stacking energy: -105.332 Base-Backbone interact. energy: -0.599 local terms energy: -108.266092 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -336.140053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.140053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.140053 (E_RNA) where: Base-Base interactions energy: -233.960 where: short stacking energy: -94.226 Base-Backbone interact. energy: -0.002 local terms energy: -102.177786 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -335.977589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.977589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.977589 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.178 local terms energy: -96.149223 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -334.713001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.713001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.713001 (E_RNA) where: Base-Base interactions energy: -234.349 where: short stacking energy: -92.500 Base-Backbone interact. energy: -0.086 local terms energy: -100.277794 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -26.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -325.145435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.145435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.145435 (E_RNA) where: Base-Base interactions energy: -223.891 where: short stacking energy: -100.140 Base-Backbone interact. energy: -0.462 local terms energy: -100.792022 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -27.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -324.435992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.435992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.435992 (E_RNA) where: Base-Base interactions energy: -235.884 where: short stacking energy: -96.786 Base-Backbone interact. energy: -0.117 local terms energy: -88.435004 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -268.142043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.142043 (E_RNA) where: Base-Base interactions energy: -169.190 where: short stacking energy: -90.486 Base-Backbone interact. energy: -0.058 local terms energy: -98.894115 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -25.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -187.124744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.124744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.124744 (E_RNA) where: Base-Base interactions energy: -106.165 where: short stacking energy: -47.769 Base-Backbone interact. energy: -0.053 local terms energy: -80.907270 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -164.487398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.487398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.487398 (E_RNA) where: Base-Base interactions energy: -105.978 where: short stacking energy: -44.098 Base-Backbone interact. energy: 0.773 local terms energy: -59.282079 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -131.212926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.212926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.212926 (E_RNA) where: Base-Base interactions energy: -66.798 where: short stacking energy: -41.770 Base-Backbone interact. energy: -0.295 local terms energy: -64.119788 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -9.502 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: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -345.302853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.302853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302853 (E_RNA) where: Base-Base interactions energy: -236.121 where: short stacking energy: -99.968 Base-Backbone interact. energy: -0.364 local terms energy: -108.817880 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -335.186115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.186115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.186115 (E_RNA) where: Base-Base interactions energy: -237.845 where: short stacking energy: -91.036 Base-Backbone interact. energy: -1.226 local terms energy: -96.115130 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -341.157026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.157026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.157026 (E_RNA) where: Base-Base interactions energy: -234.475 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.001 local terms energy: -106.681076 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -29.023 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: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -330.900572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.900572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.900572 (E_RNA) where: Base-Base interactions energy: -232.892 where: short stacking energy: -104.424 Base-Backbone interact. energy: -0.011 local terms energy: -97.997060 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -324.382882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.382882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.382882 (E_RNA) where: Base-Base interactions energy: -225.402 where: short stacking energy: -95.410 Base-Backbone interact. energy: -0.121 local terms energy: -98.859731 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -313.583628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.583628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.583628 (E_RNA) where: Base-Base interactions energy: -226.884 where: short stacking energy: -82.212 Base-Backbone interact. energy: -0.383 local terms energy: -86.317181 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -14.496 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -20.686 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: 1 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -250.654405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.654405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.654405 (E_RNA) where: Base-Base interactions energy: -166.595 where: short stacking energy: -83.124 Base-Backbone interact. energy: -0.138 local terms energy: -83.921871 where: bonds (distance) C4'-P energy: -16.631 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -21.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -196.073645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.073645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.073645 (E_RNA) where: Base-Base interactions energy: -122.095 where: short stacking energy: -56.596 Base-Backbone interact. energy: -0.346 local terms energy: -73.631962 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -180.639508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.639508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.639508 (E_RNA) where: Base-Base interactions energy: -108.138 where: short stacking energy: -57.534 Base-Backbone interact. energy: -0.613 local terms energy: -71.887775 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -111.798308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.798308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.798308 (E_RNA) where: Base-Base interactions energy: -43.690 where: short stacking energy: -38.552 Base-Backbone interact. energy: 1.354 local terms energy: -69.462784 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -13.237 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -4.970 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: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -352.007056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.007056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.007056 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -102.235 Base-Backbone interact. energy: -0.207 local terms energy: -108.526477 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -339.636010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.636010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.636010 (E_RNA) where: Base-Base interactions energy: -244.342 where: short stacking energy: -97.859 Base-Backbone interact. energy: -0.399 local terms energy: -94.895500 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -21.141 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -333.060473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.060473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.060473 (E_RNA) where: Base-Base interactions energy: -237.850 where: short stacking energy: -105.981 Base-Backbone interact. energy: -0.118 local terms energy: -95.092690 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -30.191 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -335.400020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400020 (E_RNA) where: Base-Base interactions energy: -225.949 where: short stacking energy: -104.045 Base-Backbone interact. energy: -0.506 local terms energy: -108.945061 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -321.237237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.237237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.237237 (E_RNA) where: Base-Base interactions energy: -220.691 where: short stacking energy: -88.193 Base-Backbone interact. energy: -0.055 local terms energy: -100.492196 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -24.692 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: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -330.763249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.763249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.763249 (E_RNA) where: Base-Base interactions energy: -239.149 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.066 local terms energy: -91.547921 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -245.449456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.449456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.449456 (E_RNA) where: Base-Base interactions energy: -163.904 where: short stacking energy: -70.956 Base-Backbone interact. energy: -0.306 local terms energy: -81.238952 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -14.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -175.890530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.890530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.890530 (E_RNA) where: Base-Base interactions energy: -98.992 where: short stacking energy: -55.698 Base-Backbone interact. energy: -0.133 local terms energy: -76.765527 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -15.362 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: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -186.263145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.263145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.263145 (E_RNA) where: Base-Base interactions energy: -113.093 where: short stacking energy: -54.272 Base-Backbone interact. energy: 0.162 local terms energy: -73.331980 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -10.743 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -98.815862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.815862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.815862 (E_RNA) where: Base-Base interactions energy: -31.769 where: short stacking energy: -30.334 Base-Backbone interact. energy: -0.298 local terms energy: -66.748491 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -10.268 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: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -345.931013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.931013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.931013 (E_RNA) where: Base-Base interactions energy: -243.274 where: short stacking energy: -98.086 Base-Backbone interact. energy: 5.391 local terms energy: -108.048613 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -29.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -347.204771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.204771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.204771 (E_RNA) where: Base-Base interactions energy: -242.412 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.003 local terms energy: -104.789260 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -338.555147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.555147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.555147 (E_RNA) where: Base-Base interactions energy: -241.424 where: short stacking energy: -99.477 Base-Backbone interact. energy: -0.069 local terms energy: -97.061499 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -25.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -330.520896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.520896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.520896 (E_RNA) where: Base-Base interactions energy: -229.398 where: short stacking energy: -96.544 Base-Backbone interact. energy: -1.362 local terms energy: -99.761257 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -324.066928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.066928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.066928 (E_RNA) where: Base-Base interactions energy: -227.899 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.387 local terms energy: -95.780940 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -14.647 flat angles P-C4'-P energy: -16.881 tors. eta vs tors. theta energy: -23.545 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: 1 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -252.505023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.505023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.505023 (E_RNA) where: Base-Base interactions energy: -162.330 where: short stacking energy: -73.904 Base-Backbone interact. energy: -0.084 local terms energy: -90.091018 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -18.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -313.668796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.668796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.668796 (E_RNA) where: Base-Base interactions energy: -220.931 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.145 local terms energy: -92.592800 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -192.282833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.282833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.282833 (E_RNA) where: Base-Base interactions energy: -119.939 where: short stacking energy: -56.662 Base-Backbone interact. energy: -0.119 local terms energy: -72.224332 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -13.273 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: 9, replica: 3 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -187.482319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.482319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.482319 (E_RNA) where: Base-Base interactions energy: -108.824 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.116 local terms energy: -78.542651 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -7.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -108.455153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.455153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.455153 (E_RNA) where: Base-Base interactions energy: -39.614 where: short stacking energy: -34.611 Base-Backbone interact. energy: 2.210 local terms energy: -71.051578 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -10.166 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: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -350.045866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.045866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.045866 (E_RNA) where: Base-Base interactions energy: -245.314 where: short stacking energy: -93.612 Base-Backbone interact. energy: -0.967 local terms energy: -103.765059 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -344.109326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.109326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.109326 (E_RNA) where: Base-Base interactions energy: -243.463 where: short stacking energy: -108.109 Base-Backbone interact. energy: -0.092 local terms energy: -100.554595 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -344.227816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.227816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.227816 (E_RNA) where: Base-Base interactions energy: -247.064 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.093 local terms energy: -97.070879 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -28.796 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: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -316.966256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.966256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.966256 (E_RNA) where: Base-Base interactions energy: -228.507 where: short stacking energy: -82.722 Base-Backbone interact. energy: -0.752 local terms energy: -87.707382 where: bonds (distance) C4'-P energy: -18.510 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -19.754 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -325.231459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.231459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.231459 (E_RNA) where: Base-Base interactions energy: -224.066 where: short stacking energy: -91.994 Base-Backbone interact. energy: -1.221 local terms energy: -99.943920 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -225.851516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.851516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.851516 (E_RNA) where: Base-Base interactions energy: -150.304 where: short stacking energy: -64.484 Base-Backbone interact. energy: 0.293 local terms energy: -75.840496 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -15.656 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: 10 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -314.385523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.385523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.385523 (E_RNA) where: Base-Base interactions energy: -213.551 where: short stacking energy: -96.775 Base-Backbone interact. energy: -0.002 local terms energy: -100.832610 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -185.343195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.343195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.343195 (E_RNA) where: Base-Base interactions energy: -108.631 where: short stacking energy: -51.619 Base-Backbone interact. energy: -0.812 local terms energy: -75.899619 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -178.578656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.578656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.578656 (E_RNA) where: Base-Base interactions energy: -109.773 where: short stacking energy: -50.684 Base-Backbone interact. energy: -0.129 local terms energy: -68.676211 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -117.181220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.181220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.181220 (E_RNA) where: Base-Base interactions energy: -49.712 where: short stacking energy: -33.730 Base-Backbone interact. energy: -0.767 local terms energy: -66.702270 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -349.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.525983 (E_RNA) where: Base-Base interactions energy: -241.918 where: short stacking energy: -109.791 Base-Backbone interact. energy: -0.007 local terms energy: -107.600343 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -32.808 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -344.642292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.642292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.642292 (E_RNA) where: Base-Base interactions energy: -245.726 where: short stacking energy: -108.670 Base-Backbone interact. energy: -0.001 local terms energy: -98.915316 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -348.147647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.147647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.147647 (E_RNA) where: Base-Base interactions energy: -237.614 where: short stacking energy: -108.740 Base-Backbone interact. energy: -1.956 local terms energy: -108.578018 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -331.086142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.086142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.086142 (E_RNA) where: Base-Base interactions energy: -230.375 where: short stacking energy: -92.322 Base-Backbone interact. energy: 0.451 local terms energy: -101.161424 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -24.184 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: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -328.015878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.015878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.015878 (E_RNA) where: Base-Base interactions energy: -234.995 where: short stacking energy: -93.631 Base-Backbone interact. energy: -1.152 local terms energy: -91.869015 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.821 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -326.769336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.769336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.769336 (E_RNA) where: Base-Base interactions energy: -224.428 where: short stacking energy: -99.333 Base-Backbone interact. energy: -0.070 local terms energy: -102.272223 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -25.342 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: 1 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -199.805008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.805008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.805008 (E_RNA) where: Base-Base interactions energy: -121.846 where: short stacking energy: -61.976 Base-Backbone interact. energy: 0.247 local terms energy: -78.205894 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -204.569564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.569564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.569564 (E_RNA) where: Base-Base interactions energy: -130.408 where: short stacking energy: -56.235 Base-Backbone interact. energy: -0.339 local terms energy: -73.822244 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -8.955 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -187.264821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.264821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.264821 (E_RNA) where: Base-Base interactions energy: -114.263 where: short stacking energy: -55.280 Base-Backbone interact. energy: -0.218 local terms energy: -72.784160 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -14.711 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: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -96.292728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.292728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.292728 (E_RNA) where: Base-Base interactions energy: -41.207 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.064 local terms energy: -55.021863 where: bonds (distance) C4'-P energy: -10.631 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -350.253098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.253098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.253098 (E_RNA) where: Base-Base interactions energy: -243.902 where: short stacking energy: -109.997 Base-Backbone interact. energy: -0.001 local terms energy: -106.350650 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -32.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -341.800929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.800929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.800929 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -107.383 Base-Backbone interact. energy: -0.098 local terms energy: -105.485871 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -334.904243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.904243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.904243 (E_RNA) where: Base-Base interactions energy: -225.308 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.028 local terms energy: -109.567367 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -335.147721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.147721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.147721 (E_RNA) where: Base-Base interactions energy: -238.820 where: short stacking energy: -96.134 Base-Backbone interact. energy: -0.102 local terms energy: -96.224963 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -20.245 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: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -329.813240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.813240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.813240 (E_RNA) where: Base-Base interactions energy: -225.481 where: short stacking energy: -102.657 Base-Backbone interact. energy: -0.099 local terms energy: -104.233358 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -323.905886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.905886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.905886 (E_RNA) where: Base-Base interactions energy: -223.646 where: short stacking energy: -89.258 Base-Backbone interact. energy: -0.126 local terms energy: -100.133403 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -25.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -215.562111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.562111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.562111 (E_RNA) where: Base-Base interactions energy: -131.814 where: short stacking energy: -75.295 Base-Backbone interact. energy: 0.734 local terms energy: -84.482359 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -246.390681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.390681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.390681 (E_RNA) where: Base-Base interactions energy: -156.164 where: short stacking energy: -68.519 Base-Backbone interact. energy: -0.431 local terms energy: -89.795810 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -178.564899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.564899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.564899 (E_RNA) where: Base-Base interactions energy: -105.574 where: short stacking energy: -60.882 Base-Backbone interact. energy: -0.106 local terms energy: -72.885168 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -11.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -115.692541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.692541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.692541 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -26.242 Base-Backbone interact. energy: 0.243 local terms energy: -55.208196 where: bonds (distance) C4'-P energy: -9.414 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -10.521 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: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -348.676186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.676186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.676186 (E_RNA) where: Base-Base interactions energy: -236.665 where: short stacking energy: -109.751 Base-Backbone interact. energy: -0.295 local terms energy: -111.715945 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -334.951666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.951666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.951666 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -102.789 Base-Backbone interact. energy: -0.008 local terms energy: -102.063300 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.877 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -337.112661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.112661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.112661 (E_RNA) where: Base-Base interactions energy: -230.910 where: short stacking energy: -88.394 Base-Backbone interact. energy: 0.053 local terms energy: -106.255887 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -28.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -341.331399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.331399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.331399 (E_RNA) where: Base-Base interactions energy: -237.279 where: short stacking energy: -93.145 Base-Backbone interact. energy: -0.833 local terms energy: -103.218550 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -25.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -337.011722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.011722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.011722 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -107.256 Base-Backbone interact. energy: -0.007 local terms energy: -94.740881 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -29.765 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: 5 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -317.941092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.941092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.941092 (E_RNA) where: Base-Base interactions energy: -219.824 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.432 local terms energy: -97.684860 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -27.573 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: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -212.766522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.766522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.766522 (E_RNA) where: Base-Base interactions energy: -131.142 where: short stacking energy: -64.350 Base-Backbone interact. energy: -1.861 local terms energy: -79.763112 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -250.219528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.219528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.219528 (E_RNA) where: Base-Base interactions energy: -170.044 where: short stacking energy: -84.119 Base-Backbone interact. energy: -0.012 local terms energy: -80.162893 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -11.608 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -190.707574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.707574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.707574 (E_RNA) where: Base-Base interactions energy: -113.097 where: short stacking energy: -58.653 Base-Backbone interact. energy: -0.006 local terms energy: -77.604292 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -113.662599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.662599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.662599 (E_RNA) where: Base-Base interactions energy: -40.382 where: short stacking energy: -40.382 Base-Backbone interact. energy: -0.037 local terms energy: -73.243768 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -8.524 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: 250 Temperature: 0.900000 Total energy: -355.059862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.059862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.059862 (E_RNA) where: Base-Base interactions energy: -245.085 where: short stacking energy: -103.959 Base-Backbone interact. energy: -0.006 local terms energy: -109.968889 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -342.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.895208 (E_RNA) where: Base-Base interactions energy: -237.730 where: short stacking energy: -104.166 Base-Backbone interact. energy: -0.244 local terms energy: -104.921353 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -336.611763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.611763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.611763 (E_RNA) where: Base-Base interactions energy: -234.279 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.042 local terms energy: -102.290957 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -332.086865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.086865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.086865 (E_RNA) where: Base-Base interactions energy: -234.491 where: short stacking energy: -96.265 Base-Backbone interact. energy: -0.099 local terms energy: -97.496397 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -23.255 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: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -334.652729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.652729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.652729 (E_RNA) where: Base-Base interactions energy: -232.277 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.328 local terms energy: -102.047934 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -31.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -319.087697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.087697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.087697 (E_RNA) where: Base-Base interactions energy: -222.342 where: short stacking energy: -95.439 Base-Backbone interact. energy: -0.033 local terms energy: -96.712948 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -25.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -246.045623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.045623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.045623 (E_RNA) where: Base-Base interactions energy: -156.296 where: short stacking energy: -75.701 Base-Backbone interact. energy: -0.538 local terms energy: -89.211666 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -20.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -201.840223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.840223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.840223 (E_RNA) where: Base-Base interactions energy: -131.348 where: short stacking energy: -41.845 Base-Backbone interact. energy: -0.182 local terms energy: -70.310506 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -14.113 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -185.083005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.083005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.083005 (E_RNA) where: Base-Base interactions energy: -106.080 where: short stacking energy: -55.676 Base-Backbone interact. energy: -0.562 local terms energy: -78.441186 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: -15.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -104.481974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.481974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.481974 (E_RNA) where: Base-Base interactions energy: -47.949 where: short stacking energy: -49.262 Base-Backbone interact. energy: -0.532 local terms energy: -56.000557 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -13.672 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -3.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -344.523436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.523436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.523436 (E_RNA) where: Base-Base interactions energy: -241.425 where: short stacking energy: -106.941 Base-Backbone interact. energy: 0.514 local terms energy: -103.612502 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -26.116 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -343.053673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.053673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.053673 (E_RNA) where: Base-Base interactions energy: -236.092 where: short stacking energy: -102.238 Base-Backbone interact. energy: -0.867 local terms energy: -106.094925 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -29.762 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -340.534105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.534105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.534105 (E_RNA) where: Base-Base interactions energy: -235.179 where: short stacking energy: -98.731 Base-Backbone interact. energy: -0.124 local terms energy: -105.230606 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -31.428 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: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -336.128630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.128630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.128630 (E_RNA) where: Base-Base interactions energy: -233.235 where: short stacking energy: -100.769 Base-Backbone interact. energy: 1.165 local terms energy: -104.058155 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -317.596436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.596436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.596436 (E_RNA) where: Base-Base interactions energy: -220.887 where: short stacking energy: -88.149 Base-Backbone interact. energy: -0.106 local terms energy: -96.604185 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -323.815882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.815882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.815882 (E_RNA) where: Base-Base interactions energy: -229.829 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.390 local terms energy: -93.596287 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -26.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -257.207015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.207015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.207015 (E_RNA) where: Base-Base interactions energy: -175.253 where: short stacking energy: -81.851 Base-Backbone interact. energy: -0.045 local terms energy: -81.908832 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -10.330 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -195.306446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.306446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.306446 (E_RNA) where: Base-Base interactions energy: -119.084 where: short stacking energy: -64.464 Base-Backbone interact. energy: -0.347 local terms energy: -75.875097 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -13.800 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: 9, replica: 3 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -206.499054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.499054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.499054 (E_RNA) where: Base-Base interactions energy: -128.247 where: short stacking energy: -60.978 Base-Backbone interact. energy: -0.428 local terms energy: -77.824106 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.067666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067666 (E_RNA) where: Base-Base interactions energy: -57.658 where: short stacking energy: -29.764 Base-Backbone interact. energy: -1.126 local terms energy: -50.283063 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -3.274 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: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -349.120141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.120141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.120141 (E_RNA) where: Base-Base interactions energy: -238.247 where: short stacking energy: -104.690 Base-Backbone interact. energy: -0.661 local terms energy: -110.211539 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -31.766 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: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -348.969111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.969111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.969111 (E_RNA) where: Base-Base interactions energy: -241.233 where: short stacking energy: -111.595 Base-Backbone interact. energy: -0.010 local terms energy: -107.725764 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -344.576831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.576831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.576831 (E_RNA) where: Base-Base interactions energy: -242.079 where: short stacking energy: -97.090 Base-Backbone interact. energy: -0.303 local terms energy: -102.195291 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -330.672148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.672148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.672148 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -98.175 Base-Backbone interact. energy: -0.641 local terms energy: -100.320402 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -323.443023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.443023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.443023 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -92.951 Base-Backbone interact. energy: 0.239 local terms energy: -98.615649 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -321.036562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.036562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.036562 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -89.517 Base-Backbone interact. energy: -0.098 local terms energy: -95.126396 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -26.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -257.525767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.525767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.525767 (E_RNA) where: Base-Base interactions energy: -160.491 where: short stacking energy: -83.141 Base-Backbone interact. energy: 0.546 local terms energy: -97.580346 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -22.348 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: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -201.124764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.124764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.124764 (E_RNA) where: Base-Base interactions energy: -116.475 where: short stacking energy: -55.065 Base-Backbone interact. energy: -0.110 local terms energy: -84.540593 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -16.221 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: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -192.917000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.917000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.917000 (E_RNA) where: Base-Base interactions energy: -126.368 where: short stacking energy: -58.357 Base-Backbone interact. energy: 2.468 local terms energy: -69.016746 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -11.045 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -99.564411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.564411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.564411 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -24.416 Base-Backbone interact. energy: 0.400 local terms energy: -56.103111 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: 5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -342.172731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.172731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.172731 (E_RNA) where: Base-Base interactions energy: -241.620 where: short stacking energy: -109.851 Base-Backbone interact. energy: 0.052 local terms energy: -100.604672 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -29.603 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: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -339.953114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.953114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953114 (E_RNA) where: Base-Base interactions energy: -239.748 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.399 local terms energy: -99.805299 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -331.857037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.857037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.857037 (E_RNA) where: Base-Base interactions energy: -226.946 where: short stacking energy: -102.866 Base-Backbone interact. energy: -0.011 local terms energy: -104.900283 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -28.671 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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -340.711317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.711317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.711317 (E_RNA) where: Base-Base interactions energy: -237.810 where: short stacking energy: -103.900 Base-Backbone interact. energy: -0.012 local terms energy: -102.889835 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -31.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -329.144053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.144053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.144053 (E_RNA) where: Base-Base interactions energy: -237.957 where: short stacking energy: -94.332 Base-Backbone interact. energy: -0.246 local terms energy: -90.940678 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -23.133 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: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -302.152127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.152127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.152127 (E_RNA) where: Base-Base interactions energy: -213.270 where: short stacking energy: -91.642 Base-Backbone interact. energy: -0.210 local terms energy: -88.672866 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -26.042 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: 7, replica: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -260.331746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.331746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.331746 (E_RNA) where: Base-Base interactions energy: -173.889 where: short stacking energy: -86.309 Base-Backbone interact. energy: -0.200 local terms energy: -86.242081 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -10.607 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -25.532 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: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -186.619838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.619838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.619838 (E_RNA) where: Base-Base interactions energy: -107.862 where: short stacking energy: -55.781 Base-Backbone interact. energy: 0.936 local terms energy: -79.694186 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -204.544402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.544402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.544402 (E_RNA) where: Base-Base interactions energy: -126.646 where: short stacking energy: -65.679 Base-Backbone interact. energy: -0.109 local terms energy: -77.788885 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -13.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -100.138217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.138217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.138217 (E_RNA) where: Base-Base interactions energy: -36.480 where: short stacking energy: -29.123 Base-Backbone interact. energy: -0.886 local terms energy: -62.771963 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -6.592 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: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -349.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629191 (E_RNA) where: Base-Base interactions energy: -242.829 where: short stacking energy: -106.855 Base-Backbone interact. energy: -0.000 local terms energy: -106.799354 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -329.756888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.756888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.756888 (E_RNA) where: Base-Base interactions energy: -227.677 where: short stacking energy: -109.851 Base-Backbone interact. energy: -0.186 local terms energy: -101.893792 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -29.290 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: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -336.399507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.399507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.399507 (E_RNA) where: Base-Base interactions energy: -234.559 where: short stacking energy: -103.217 Base-Backbone interact. energy: 0.534 local terms energy: -102.375162 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -314.602539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.602539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.602539 (E_RNA) where: Base-Base interactions energy: -231.096 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.144 local terms energy: -83.362821 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -327.667173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.667173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.667173 (E_RNA) where: Base-Base interactions energy: -237.806 where: short stacking energy: -97.005 Base-Backbone interact. energy: 0.132 local terms energy: -89.993214 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -21.837 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: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -307.024447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.024447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.024447 (E_RNA) where: Base-Base interactions energy: -207.339 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.505 local terms energy: -99.180439 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -27.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -242.056336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.056336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.056336 (E_RNA) where: Base-Base interactions energy: -158.783 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.001 local terms energy: -83.272883 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -21.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -186.458342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.458342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.458342 (E_RNA) where: Base-Base interactions energy: -112.215 where: short stacking energy: -61.479 Base-Backbone interact. energy: 0.757 local terms energy: -75.000338 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -11.111 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -14.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -110.097584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.097584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.097584 (E_RNA) where: Base-Base interactions energy: -50.767 where: short stacking energy: -49.599 Base-Backbone interact. energy: -0.397 local terms energy: -58.932873 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -187.364775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.364775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.364775 (E_RNA) where: Base-Base interactions energy: -114.431 where: short stacking energy: -39.556 Base-Backbone interact. energy: 0.432 local terms energy: -73.365603 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -14.713 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: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -344.063531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.063531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.063531 (E_RNA) where: Base-Base interactions energy: -236.326 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.025 local terms energy: -107.712337 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -344.310189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.310189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.310189 (E_RNA) where: Base-Base interactions energy: -237.821 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.005 local terms energy: -106.484189 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -327.627569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.627569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.627569 (E_RNA) where: Base-Base interactions energy: -224.661 where: short stacking energy: -106.653 Base-Backbone interact. energy: -0.033 local terms energy: -102.934292 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -333.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.477134 (E_RNA) where: Base-Base interactions energy: -234.413 where: short stacking energy: -99.537 Base-Backbone interact. energy: -0.228 local terms energy: -98.836447 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -22.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -322.487929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.487929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.487929 (E_RNA) where: Base-Base interactions energy: -223.188 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.085 local terms energy: -99.214869 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -315.771684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.771684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.771684 (E_RNA) where: Base-Base interactions energy: -218.166 where: short stacking energy: -84.968 Base-Backbone interact. energy: -0.100 local terms energy: -97.505617 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -277.506585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.506585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.506585 (E_RNA) where: Base-Base interactions energy: -180.078 where: short stacking energy: -85.014 Base-Backbone interact. energy: -0.546 local terms energy: -96.882017 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: -27.395 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: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -190.364931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.364931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.364931 (E_RNA) where: Base-Base interactions energy: -108.165 where: short stacking energy: -54.910 Base-Backbone interact. energy: 0.009 local terms energy: -82.208191 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -205.486147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.486147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.486147 (E_RNA) where: Base-Base interactions energy: -131.313 where: short stacking energy: -61.890 Base-Backbone interact. energy: -0.111 local terms energy: -74.061627 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -181.547060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.547060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.547060 (E_RNA) where: Base-Base interactions energy: -112.986 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.078 local terms energy: -68.482709 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -7.598 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: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -355.758777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.758777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.758777 (E_RNA) where: Base-Base interactions energy: -245.150 where: short stacking energy: -106.516 Base-Backbone interact. energy: -0.004 local terms energy: -110.605207 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -342.801288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.801288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.801288 (E_RNA) where: Base-Base interactions energy: -239.770 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.111 local terms energy: -102.920250 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -336.007328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.007328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.007328 (E_RNA) where: Base-Base interactions energy: -228.706 where: short stacking energy: -99.428 Base-Backbone interact. energy: -0.633 local terms energy: -106.667979 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -28.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -329.696970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.696970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.696970 (E_RNA) where: Base-Base interactions energy: -238.730 where: short stacking energy: -103.006 Base-Backbone interact. energy: -0.563 local terms energy: -90.403662 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -14.651 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -323.561973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.561973 (E_RNA) where: Base-Base interactions energy: -223.434 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.550 local terms energy: -99.578065 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -316.215681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.215681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.215681 (E_RNA) where: Base-Base interactions energy: -222.706 where: short stacking energy: -85.994 Base-Backbone interact. energy: -0.528 local terms energy: -92.981691 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -24.467 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -250.139285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.139285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.139285 (E_RNA) where: Base-Base interactions energy: -158.045 where: short stacking energy: -75.076 Base-Backbone interact. energy: -0.203 local terms energy: -91.890893 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -19.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -191.081997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.081997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.081997 (E_RNA) where: Base-Base interactions energy: -110.309 where: short stacking energy: -61.210 Base-Backbone interact. energy: -0.309 local terms energy: -80.463487 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -15.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -207.732333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.732333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.732333 (E_RNA) where: Base-Base interactions energy: -134.553 where: short stacking energy: -59.148 Base-Backbone interact. energy: -1.861 local terms energy: -71.317433 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -11.464 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -245.661653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661653 (E_RNA) where: Base-Base interactions energy: -154.741 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.093 local terms energy: -90.827540 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -351.140344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.140344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.140344 (E_RNA) where: Base-Base interactions energy: -250.034 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.007 local terms energy: -101.099161 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -343.333979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.333979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.333979 (E_RNA) where: Base-Base interactions energy: -245.870 where: short stacking energy: -99.272 Base-Backbone interact. energy: -0.518 local terms energy: -96.945483 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -345.157295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.157295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.157295 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -93.036 Base-Backbone interact. energy: -0.002 local terms energy: -103.368020 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -335.783812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.783812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.783812 (E_RNA) where: Base-Base interactions energy: -239.748 where: short stacking energy: -98.708 Base-Backbone interact. energy: -0.446 local terms energy: -95.589866 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -27.824 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: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -322.520104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.520104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.520104 (E_RNA) where: Base-Base interactions energy: -229.843 where: short stacking energy: -97.027 Base-Backbone interact. energy: -0.032 local terms energy: -92.645791 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -315.521826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.521826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.521826 (E_RNA) where: Base-Base interactions energy: -220.455 where: short stacking energy: -93.373 Base-Backbone interact. energy: -0.025 local terms energy: -95.041981 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -25.317 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: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -222.894858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.894858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.894858 (E_RNA) where: Base-Base interactions energy: -143.377 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.138 local terms energy: -79.379560 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -10.168 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -204.133054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.133054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.133054 (E_RNA) where: Base-Base interactions energy: -135.748 where: short stacking energy: -68.080 Base-Backbone interact. energy: -0.138 local terms energy: -68.246820 where: bonds (distance) C4'-P energy: -10.632 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -9.229 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: 257 Temperature: 1.300000 Total energy: -179.083884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.083884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.083884 (E_RNA) where: Base-Base interactions energy: -109.995 where: short stacking energy: -57.956 Base-Backbone interact. energy: -0.680 local terms energy: -68.409236 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -266.359184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.359184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.359184 (E_RNA) where: Base-Base interactions energy: -177.876 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.007 local terms energy: -88.475863 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -343.426235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.426235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.426235 (E_RNA) where: Base-Base interactions energy: -238.717 where: short stacking energy: -96.895 Base-Backbone interact. energy: -0.138 local terms energy: -104.571896 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -342.946679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.946679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.946679 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -98.725 Base-Backbone interact. energy: -0.745 local terms energy: -106.639357 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -29.997 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: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -335.665125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.665125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.665125 (E_RNA) where: Base-Base interactions energy: -232.447 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.004 local terms energy: -103.214804 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -28.119 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: 4 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -329.875260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.875260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.875260 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -97.523 Base-Backbone interact. energy: -0.021 local terms energy: -93.095415 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -330.438955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.438955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.438955 (E_RNA) where: Base-Base interactions energy: -237.457 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.079 local terms energy: -92.903189 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -281.477368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.477368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.477368 (E_RNA) where: Base-Base interactions energy: -190.734 where: short stacking energy: -79.145 Base-Backbone interact. energy: -0.728 local terms energy: -90.015112 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -212.391864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.391864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.391864 (E_RNA) where: Base-Base interactions energy: -140.480 where: short stacking energy: -73.235 Base-Backbone interact. energy: -0.098 local terms energy: -71.813428 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -17.763 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: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -194.373072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.373072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.373072 (E_RNA) where: Base-Base interactions energy: -116.631 where: short stacking energy: -63.054 Base-Backbone interact. energy: -0.115 local terms energy: -77.626704 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -5.407 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -16.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -246.032672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.032672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.032672 (E_RNA) where: Base-Base interactions energy: -167.473 where: short stacking energy: -74.069 Base-Backbone interact. energy: -0.319 local terms energy: -78.240261 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -14.436 flat angles C4'-P-C4' energy: -14.505 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -19.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -170.845704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.845704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.845704 (E_RNA) where: Base-Base interactions energy: -108.264 where: short stacking energy: -56.703 Base-Backbone interact. energy: -0.276 local terms energy: -62.304831 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -7.255 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: 1, replica: 10 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -357.442456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.442456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.442456 (E_RNA) where: Base-Base interactions energy: -246.436 where: short stacking energy: -110.033 Base-Backbone interact. energy: -0.294 local terms energy: -110.711553 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -29.371 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -338.940487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.940487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.940487 (E_RNA) where: Base-Base interactions energy: -239.837 where: short stacking energy: -100.351 Base-Backbone interact. energy: -0.168 local terms energy: -98.935348 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -333.081437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.081437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.081437 (E_RNA) where: Base-Base interactions energy: -236.235 where: short stacking energy: -102.387 Base-Backbone interact. energy: -0.745 local terms energy: -96.102031 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -324.526596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.526596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.526596 (E_RNA) where: Base-Base interactions energy: -231.976 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.656 local terms energy: -91.894344 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -332.780496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.780496 (E_RNA) where: Base-Base interactions energy: -230.561 where: short stacking energy: -98.107 Base-Backbone interact. energy: -0.132 local terms energy: -102.086628 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -286.163441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.163441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.163441 (E_RNA) where: Base-Base interactions energy: -203.725 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.104 local terms energy: -82.334430 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -221.776894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.776894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.776894 (E_RNA) where: Base-Base interactions energy: -148.048 where: short stacking energy: -68.238 Base-Backbone interact. energy: -1.348 local terms energy: -72.381477 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -227.976223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.976223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.976223 (E_RNA) where: Base-Base interactions energy: -152.928 where: short stacking energy: -67.086 Base-Backbone interact. energy: -0.231 local terms energy: -74.817029 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -230.355133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.355133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.355133 (E_RNA) where: Base-Base interactions energy: -162.556 where: short stacking energy: -75.882 Base-Backbone interact. energy: -0.471 local terms energy: -67.328512 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -5.779 tors. eta vs tors. theta energy: -20.043 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -166.930055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.930055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.930055 (E_RNA) where: Base-Base interactions energy: -94.783 where: short stacking energy: -48.894 Base-Backbone interact. energy: -0.175 local terms energy: -71.971855 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -9.537 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -345.524791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.524791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.524791 (E_RNA) where: Base-Base interactions energy: -235.502 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.123 local terms energy: -109.899791 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -349.808546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.808546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.808546 (E_RNA) where: Base-Base interactions energy: -245.975 where: short stacking energy: -108.106 Base-Backbone interact. energy: -0.129 local terms energy: -103.703862 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -29.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -347.256672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.256672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.256672 (E_RNA) where: Base-Base interactions energy: -239.233 where: short stacking energy: -103.490 Base-Backbone interact. energy: -0.001 local terms energy: -108.022699 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.182 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -31.929 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -334.000197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.000197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.000197 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -96.649 Base-Backbone interact. energy: -0.240 local terms energy: -99.944550 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -24.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -322.355942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.355942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.355942 (E_RNA) where: Base-Base interactions energy: -229.734 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.027 local terms energy: -92.595376 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -278.287943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.287943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.287943 (E_RNA) where: Base-Base interactions energy: -182.380 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.265 local terms energy: -95.642420 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -288.863527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.863527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.863527 (E_RNA) where: Base-Base interactions energy: -202.363 where: short stacking energy: -89.311 Base-Backbone interact. energy: 1.683 local terms energy: -88.183362 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -20.152 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: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -240.492625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.492625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.492625 (E_RNA) where: Base-Base interactions energy: -154.551 where: short stacking energy: -73.420 Base-Backbone interact. energy: 1.157 local terms energy: -87.098275 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -19.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -177.518386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.518386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.518386 (E_RNA) where: Base-Base interactions energy: -104.760 where: short stacking energy: -52.955 Base-Backbone interact. energy: -0.200 local terms energy: -72.559048 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -12.564 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -11.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -193.992602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.992602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.992602 (E_RNA) where: Base-Base interactions energy: -113.115 where: short stacking energy: -57.676 Base-Backbone interact. energy: -0.205 local terms energy: -80.672070 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -15.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -349.505685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.505685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.505685 (E_RNA) where: Base-Base interactions energy: -240.523 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.033 local terms energy: -108.949484 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -339.871342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871342 (E_RNA) where: Base-Base interactions energy: -244.837 where: short stacking energy: -105.442 Base-Backbone interact. energy: -0.009 local terms energy: -95.025524 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -28.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -333.077164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.077164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.077164 (E_RNA) where: Base-Base interactions energy: -228.312 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.621 local terms energy: -104.144106 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -331.517759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.517759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.517759 (E_RNA) where: Base-Base interactions energy: -232.549 where: short stacking energy: -93.531 Base-Backbone interact. energy: -0.145 local terms energy: -98.823399 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -320.390914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.390914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.390914 (E_RNA) where: Base-Base interactions energy: -229.266 where: short stacking energy: -94.995 Base-Backbone interact. energy: -0.213 local terms energy: -90.912678 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -13.385 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -26.666 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -316.980853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.980853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.980853 (E_RNA) where: Base-Base interactions energy: -230.037 where: short stacking energy: -96.457 Base-Backbone interact. energy: -0.732 local terms energy: -86.211288 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -25.440 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: 261 Temperature: 1.200000 Total energy: -262.083933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.083933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.083933 (E_RNA) where: Base-Base interactions energy: -182.083 where: short stacking energy: -73.785 Base-Backbone interact. energy: 1.123 local terms energy: -81.124050 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -16.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -174.535031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.535031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.535031 (E_RNA) where: Base-Base interactions energy: -110.759 where: short stacking energy: -44.969 Base-Backbone interact. energy: -0.302 local terms energy: -63.474121 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -7.315 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -238.979649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.979649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.979649 (E_RNA) where: Base-Base interactions energy: -151.889 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.354 local terms energy: -86.736045 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -20.494 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: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -100.289611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.289611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.289611 (E_RNA) where: Base-Base interactions energy: -35.025 where: short stacking energy: -30.627 Base-Backbone interact. energy: -1.620 local terms energy: -63.643989 where: bonds (distance) C4'-P energy: -11.029 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -2.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -350.507743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.507743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.507743 (E_RNA) where: Base-Base interactions energy: -246.241 where: short stacking energy: -112.095 Base-Backbone interact. energy: -0.001 local terms energy: -104.266154 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -342.970641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.970641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.970641 (E_RNA) where: Base-Base interactions energy: -240.579 where: short stacking energy: -109.725 Base-Backbone interact. energy: -0.157 local terms energy: -102.234699 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -32.958 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -333.561133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.561133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.561133 (E_RNA) where: Base-Base interactions energy: -230.188 where: short stacking energy: -98.705 Base-Backbone interact. energy: -0.505 local terms energy: -102.868243 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -29.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -337.445011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.445011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.445011 (E_RNA) where: Base-Base interactions energy: -240.131 where: short stacking energy: -89.491 Base-Backbone interact. energy: -0.198 local terms energy: -97.115343 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -15.583 flat angles C4'-P-C4' energy: -20.054 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -27.950 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: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -328.877146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.877146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.877146 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -101.625 Base-Backbone interact. energy: -0.029 local terms energy: -99.921023 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -31.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -313.365873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.365873 (E_RNA) where: Base-Base interactions energy: -228.311 where: short stacking energy: -79.968 Base-Backbone interact. energy: -0.467 local terms energy: -84.587775 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -19.580 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -180.746202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.746202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.746202 (E_RNA) where: Base-Base interactions energy: -103.034 where: short stacking energy: -49.052 Base-Backbone interact. energy: -0.917 local terms energy: -76.795382 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -17.181 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -252.700503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.700503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.700503 (E_RNA) where: Base-Base interactions energy: -190.293 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.614 local terms energy: -61.793084 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -7.980 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -15.502 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: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -210.933818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.933818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.933818 (E_RNA) where: Base-Base interactions energy: -136.253 where: short stacking energy: -63.244 Base-Backbone interact. energy: -1.008 local terms energy: -73.672047 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -8.957 tors. eta vs tors. theta energy: -15.928 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -95.388293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.388293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.388293 (E_RNA) where: Base-Base interactions energy: -40.709 where: short stacking energy: -31.566 Base-Backbone interact. energy: -0.032 local terms energy: -54.646814 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -10.417 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -352.956017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.956017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.956017 (E_RNA) where: Base-Base interactions energy: -242.991 where: short stacking energy: -109.290 Base-Backbone interact. energy: -0.018 local terms energy: -109.947077 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -335.557648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.557648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.557648 (E_RNA) where: Base-Base interactions energy: -239.806 where: short stacking energy: -99.385 Base-Backbone interact. energy: -0.100 local terms energy: -95.651955 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -340.838273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.838273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.838273 (E_RNA) where: Base-Base interactions energy: -236.442 where: short stacking energy: -105.140 Base-Backbone interact. energy: -0.015 local terms energy: -104.381466 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -334.120381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.120381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.120381 (E_RNA) where: Base-Base interactions energy: -240.561 where: short stacking energy: -90.892 Base-Backbone interact. energy: -0.146 local terms energy: -93.413653 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -7.511 tors. eta vs tors. theta energy: -26.467 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: 263 Temperature: 1.100000 Total energy: -322.600890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.600890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600890 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -91.173 Base-Backbone interact. energy: -0.222 local terms energy: -99.208137 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -24.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -316.349390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.349390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.349390 (E_RNA) where: Base-Base interactions energy: -222.142 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.065 local terms energy: -94.143043 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -194.197888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.197888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.197888 (E_RNA) where: Base-Base interactions energy: -109.882 where: short stacking energy: -57.801 Base-Backbone interact. energy: -0.074 local terms energy: -84.242432 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -16.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -199.978969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.978969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.978969 (E_RNA) where: Base-Base interactions energy: -126.852 where: short stacking energy: -60.901 Base-Backbone interact. energy: -0.122 local terms energy: -73.004289 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -11.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -289.054796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.054796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.054796 (E_RNA) where: Base-Base interactions energy: -206.014 where: short stacking energy: -92.574 Base-Backbone interact. energy: 0.974 local terms energy: -84.014735 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -102.742138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.742138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.742138 (E_RNA) where: Base-Base interactions energy: -39.873 where: short stacking energy: -32.225 Base-Backbone interact. energy: -0.948 local terms energy: -61.920844 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -3.196 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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -345.086859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.086859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.086859 (E_RNA) where: Base-Base interactions energy: -241.830 where: short stacking energy: -100.503 Base-Backbone interact. energy: -0.119 local terms energy: -103.138163 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -342.909661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.909661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.909661 (E_RNA) where: Base-Base interactions energy: -236.831 where: short stacking energy: -107.686 Base-Backbone interact. energy: -0.082 local terms energy: -105.995775 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -342.352464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.352464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.352464 (E_RNA) where: Base-Base interactions energy: -236.236 where: short stacking energy: -107.124 Base-Backbone interact. energy: -0.367 local terms energy: -105.750020 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -334.071924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.071924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.071924 (E_RNA) where: Base-Base interactions energy: -235.441 where: short stacking energy: -106.978 Base-Backbone interact. energy: -1.261 local terms energy: -97.369778 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -324.679675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.679675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.679675 (E_RNA) where: Base-Base interactions energy: -226.046 where: short stacking energy: -88.834 Base-Backbone interact. energy: -0.454 local terms energy: -98.179566 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -25.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -323.049110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.049110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.049110 (E_RNA) where: Base-Base interactions energy: -231.300 where: short stacking energy: -98.981 Base-Backbone interact. energy: -0.678 local terms energy: -91.071324 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -192.668078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.668078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.668078 (E_RNA) where: Base-Base interactions energy: -120.721 where: short stacking energy: -54.292 Base-Backbone interact. energy: -0.333 local terms energy: -71.614634 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -15.326 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: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -188.153408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.153408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.153408 (E_RNA) where: Base-Base interactions energy: -116.491 where: short stacking energy: -59.365 Base-Backbone interact. energy: -0.104 local terms energy: -71.559013 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -302.981498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.981498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.981498 (E_RNA) where: Base-Base interactions energy: -215.093 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.010 local terms energy: -87.878821 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -24.720 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -106.428094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.428094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.428094 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -35.762 Base-Backbone interact. energy: -0.397 local terms energy: -60.601856 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -13.559 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -341.403807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.403807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.403807 (E_RNA) where: Base-Base interactions energy: -240.408 where: short stacking energy: -97.294 Base-Backbone interact. energy: -0.462 local terms energy: -100.533944 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -346.559474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.559474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.559474 (E_RNA) where: Base-Base interactions energy: -242.480 where: short stacking energy: -108.670 Base-Backbone interact. energy: -0.042 local terms energy: -104.037712 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -336.016528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.016528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.016528 (E_RNA) where: Base-Base interactions energy: -232.575 where: short stacking energy: -101.178 Base-Backbone interact. energy: 0.295 local terms energy: -103.736528 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -26.278 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: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -341.042961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.042961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.042961 (E_RNA) where: Base-Base interactions energy: -234.832 where: short stacking energy: -104.686 Base-Backbone interact. energy: -0.593 local terms energy: -105.617924 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -28.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -327.336904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.336904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.336904 (E_RNA) where: Base-Base interactions energy: -229.849 where: short stacking energy: -92.297 Base-Backbone interact. energy: -0.120 local terms energy: -97.368066 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -22.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -321.560448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.560448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.560448 (E_RNA) where: Base-Base interactions energy: -222.265 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.698 local terms energy: -98.597270 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -198.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.539235 (E_RNA) where: Base-Base interactions energy: -128.604 where: short stacking energy: -60.821 Base-Backbone interact. energy: -0.026 local terms energy: -69.909706 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -7.515 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -17.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -317.631769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.631769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.631769 (E_RNA) where: Base-Base interactions energy: -223.928 where: short stacking energy: -99.862 Base-Backbone interact. energy: -0.499 local terms energy: -93.205118 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -171.445228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.445228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.445228 (E_RNA) where: Base-Base interactions energy: -103.965 where: short stacking energy: -54.021 Base-Backbone interact. energy: 1.914 local terms energy: -69.393616 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -12.175 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -137.340715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.340715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.340715 (E_RNA) where: Base-Base interactions energy: -74.638 where: short stacking energy: -35.443 Base-Backbone interact. energy: 0.056 local terms energy: -62.758939 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -4.802 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -346.816622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.816622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.816622 (E_RNA) where: Base-Base interactions energy: -237.398 where: short stacking energy: -91.950 Base-Backbone interact. energy: -0.064 local terms energy: -109.353773 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -29.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -344.570445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.570445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.570445 (E_RNA) where: Base-Base interactions energy: -235.261 where: short stacking energy: -104.473 Base-Backbone interact. energy: 0.151 local terms energy: -109.461218 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -337.288547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.288547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.288547 (E_RNA) where: Base-Base interactions energy: -237.918 where: short stacking energy: -104.521 Base-Backbone interact. energy: -0.001 local terms energy: -99.369506 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -16.129 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -335.008370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.008370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.008370 (E_RNA) where: Base-Base interactions energy: -233.953 where: short stacking energy: -100.411 Base-Backbone interact. energy: -0.014 local terms energy: -101.040998 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -342.171883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.171883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.171883 (E_RNA) where: Base-Base interactions energy: -245.197 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.102 local terms energy: -96.873561 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -321.151578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.151578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.151578 (E_RNA) where: Base-Base interactions energy: -221.050 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.020 local terms energy: -100.081525 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -31.164 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: 266 Temperature: 1.200000 Total energy: -320.876912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.876912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.876912 (E_RNA) where: Base-Base interactions energy: -228.659 where: short stacking energy: -99.610 Base-Backbone interact. energy: -0.006 local terms energy: -92.212097 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -210.843287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.843287 (E_RNA) where: Base-Base interactions energy: -138.196 where: short stacking energy: -73.591 Base-Backbone interact. energy: -0.281 local terms energy: -72.366959 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -16.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -164.462568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.462568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.462568 (E_RNA) where: Base-Base interactions energy: -92.528 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.308 local terms energy: -71.627009 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -9.504 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -166.618522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.618522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.618522 (E_RNA) where: Base-Base interactions energy: -91.887 where: short stacking energy: -38.759 Base-Backbone interact. energy: -0.248 local terms energy: -74.483829 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -346.432075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.432075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.432075 (E_RNA) where: Base-Base interactions energy: -243.214 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.120 local terms energy: -103.098030 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -344.861552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.861552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.861552 (E_RNA) where: Base-Base interactions energy: -241.909 where: short stacking energy: -93.134 Base-Backbone interact. energy: -0.331 local terms energy: -102.621384 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -336.284518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.284518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.284518 (E_RNA) where: Base-Base interactions energy: -244.777 where: short stacking energy: -95.227 Base-Backbone interact. energy: -0.109 local terms energy: -91.399199 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -334.668642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.668642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.668642 (E_RNA) where: Base-Base interactions energy: -232.873 where: short stacking energy: -103.080 Base-Backbone interact. energy: -0.004 local terms energy: -101.790708 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.524 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: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -328.825411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.825411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.825411 (E_RNA) where: Base-Base interactions energy: -232.249 where: short stacking energy: -90.268 Base-Backbone interact. energy: -0.321 local terms energy: -96.255282 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -322.524952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.524952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.524952 (E_RNA) where: Base-Base interactions energy: -224.138 where: short stacking energy: -93.994 Base-Backbone interact. energy: -0.395 local terms energy: -97.992436 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -290.328585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.328585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.328585 (E_RNA) where: Base-Base interactions energy: -202.719 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.008 local terms energy: -87.600941 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -196.561182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.561182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.561182 (E_RNA) where: Base-Base interactions energy: -120.492 where: short stacking energy: -60.054 Base-Backbone interact. energy: -0.023 local terms energy: -76.046169 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -11.851 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -183.646161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.646161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.646161 (E_RNA) where: Base-Base interactions energy: -114.335 where: short stacking energy: -55.746 Base-Backbone interact. energy: -0.446 local terms energy: -68.865293 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -4.692 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -175.203411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.203411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.203411 (E_RNA) where: Base-Base interactions energy: -104.036 where: short stacking energy: -53.510 Base-Backbone interact. energy: 0.211 local terms energy: -71.378933 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -6.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -358.713573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.713573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.713573 (E_RNA) where: Base-Base interactions energy: -252.232 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.759 local terms energy: -105.722036 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -345.787440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.787440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.787440 (E_RNA) where: Base-Base interactions energy: -245.080 where: short stacking energy: -101.360 Base-Backbone interact. energy: -0.082 local terms energy: -100.626089 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -337.830011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.830011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.830011 (E_RNA) where: Base-Base interactions energy: -232.052 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.039 local terms energy: -105.738659 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -324.637913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.637913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.637913 (E_RNA) where: Base-Base interactions energy: -229.783 where: short stacking energy: -95.809 Base-Backbone interact. energy: -0.015 local terms energy: -94.839841 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -327.565191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.565191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.565191 (E_RNA) where: Base-Base interactions energy: -233.416 where: short stacking energy: -100.829 Base-Backbone interact. energy: -0.959 local terms energy: -93.190634 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -28.246 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -319.826833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.826833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.826833 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -84.236 Base-Backbone interact. energy: -0.269 local terms energy: -97.735127 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -24.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -302.133678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.133678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.133678 (E_RNA) where: Base-Base interactions energy: -213.916 where: short stacking energy: -91.922 Base-Backbone interact. energy: -0.065 local terms energy: -88.152582 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -23.531 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: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -199.150889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.150889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.150889 (E_RNA) where: Base-Base interactions energy: -124.856 where: short stacking energy: -60.904 Base-Backbone interact. energy: 0.749 local terms energy: -75.043476 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -265.490210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.490210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.490210 (E_RNA) where: Base-Base interactions energy: -188.789 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.124 local terms energy: -76.577363 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -9.249 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -16.754 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: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -170.795435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.795435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.795435 (E_RNA) where: Base-Base interactions energy: -102.238 where: short stacking energy: -48.418 Base-Backbone interact. energy: -0.056 local terms energy: -68.501293 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -347.757918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.757918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.757918 (E_RNA) where: Base-Base interactions energy: -240.240 where: short stacking energy: -108.200 Base-Backbone interact. energy: -0.289 local terms energy: -107.229025 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -31.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -348.686877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.686877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.686877 (E_RNA) where: Base-Base interactions energy: -245.720 where: short stacking energy: -112.235 Base-Backbone interact. energy: -0.001 local terms energy: -102.965561 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -30.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -342.112458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.112458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.112458 (E_RNA) where: Base-Base interactions energy: -236.745 where: short stacking energy: -91.830 Base-Backbone interact. energy: -0.084 local terms energy: -105.283861 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -335.596124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.596124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.596124 (E_RNA) where: Base-Base interactions energy: -228.504 where: short stacking energy: -100.002 Base-Backbone interact. energy: -0.001 local terms energy: -107.091334 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.019 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -322.400964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.400964 (E_RNA) where: Base-Base interactions energy: -222.670 where: short stacking energy: -94.163 Base-Backbone interact. energy: 0.633 local terms energy: -100.363893 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -305.979608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.979608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.979608 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -86.311 Base-Backbone interact. energy: -0.321 local terms energy: -95.265397 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -312.514383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.514383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.514383 (E_RNA) where: Base-Base interactions energy: -227.062 where: short stacking energy: -91.596 Base-Backbone interact. energy: -0.061 local terms energy: -85.391967 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -269.842911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.842911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.842911 (E_RNA) where: Base-Base interactions energy: -195.434 where: short stacking energy: -77.723 Base-Backbone interact. energy: -0.154 local terms energy: -74.254720 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -15.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -206.356626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.356626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.356626 (E_RNA) where: Base-Base interactions energy: -128.066 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.480 local terms energy: -77.811400 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -15.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -164.488511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.488511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.488511 (E_RNA) where: Base-Base interactions energy: -100.516 where: short stacking energy: -46.252 Base-Backbone interact. energy: -0.532 local terms energy: -63.440789 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -14.283 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -350.827863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.827863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.827863 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -104.689 Base-Backbone interact. energy: 0.960 local terms energy: -108.961098 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -29.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -344.993221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.993221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.993221 (E_RNA) where: Base-Base interactions energy: -244.924 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.015 local terms energy: -100.053833 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -332.101780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.101780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.101780 (E_RNA) where: Base-Base interactions energy: -230.876 where: short stacking energy: -96.781 Base-Backbone interact. energy: -0.015 local terms energy: -101.210785 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -29.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -334.923406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.923406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.923406 (E_RNA) where: Base-Base interactions energy: -233.436 where: short stacking energy: -107.548 Base-Backbone interact. energy: -0.574 local terms energy: -100.913620 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -335.793066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.793066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.793066 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.017 local terms energy: -100.347028 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -32.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -317.082149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.082149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.082149 (E_RNA) where: Base-Base interactions energy: -215.081 where: short stacking energy: -85.732 Base-Backbone interact. energy: -0.096 local terms energy: -101.904983 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -312.547998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.547998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.547998 (E_RNA) where: Base-Base interactions energy: -229.722 where: short stacking energy: -96.589 Base-Backbone interact. energy: -0.103 local terms energy: -82.723601 where: bonds (distance) C4'-P energy: -9.212 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -26.984 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: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -290.134662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.134662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.134662 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -82.476 Base-Backbone interact. energy: -0.819 local terms energy: -78.474157 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -21.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -201.061279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.061279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.061279 (E_RNA) where: Base-Base interactions energy: -133.033 where: short stacking energy: -62.106 Base-Backbone interact. energy: -0.060 local terms energy: -67.968086 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -1.672 tors. eta vs tors. theta energy: -13.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -137.238728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.238728 (E_RNA) where: Base-Base interactions energy: -72.726 where: short stacking energy: -40.100 Base-Backbone interact. energy: -0.146 local terms energy: -64.366003 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -355.455169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.455169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.455169 (E_RNA) where: Base-Base interactions energy: -244.974 where: short stacking energy: -113.061 Base-Backbone interact. energy: -0.004 local terms energy: -110.477838 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -29.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -347.472451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.472451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.472451 (E_RNA) where: Base-Base interactions energy: -242.615 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.032 local terms energy: -104.825443 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -29.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -337.280555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.280555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.280555 (E_RNA) where: Base-Base interactions energy: -234.219 where: short stacking energy: -100.301 Base-Backbone interact. energy: -0.108 local terms energy: -102.953623 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -28.247 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: 5 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -341.265444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.265444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.265444 (E_RNA) where: Base-Base interactions energy: -245.064 where: short stacking energy: -98.813 Base-Backbone interact. energy: -0.101 local terms energy: -96.101082 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -23.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -324.005136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.005136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.005136 (E_RNA) where: Base-Base interactions energy: -225.639 where: short stacking energy: -99.769 Base-Backbone interact. energy: -0.372 local terms energy: -97.994142 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -26.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -318.608429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.608429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.608429 (E_RNA) where: Base-Base interactions energy: -228.793 where: short stacking energy: -88.417 Base-Backbone interact. energy: -0.237 local terms energy: -89.578524 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -311.322076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.322076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.322076 (E_RNA) where: Base-Base interactions energy: -216.768 where: short stacking energy: -98.284 Base-Backbone interact. energy: 0.952 local terms energy: -95.506010 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -311.344006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.344006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.344006 (E_RNA) where: Base-Base interactions energy: -222.621 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.057 local terms energy: -88.665604 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -25.230 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: 3 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -218.503636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.503636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.503636 (E_RNA) where: Base-Base interactions energy: -133.127 where: short stacking energy: -74.851 Base-Backbone interact. energy: -0.058 local terms energy: -85.318009 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -18.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -99.521560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.521560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.521560 (E_RNA) where: Base-Base interactions energy: -40.500 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.483 local terms energy: -58.538896 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -7.268 tors. eta vs tors. theta energy: 0.043 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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -345.973625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.973625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.973625 (E_RNA) where: Base-Base interactions energy: -239.589 where: short stacking energy: -105.071 Base-Backbone interact. energy: -0.178 local terms energy: -106.206118 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -340.087280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.087280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.087280 (E_RNA) where: Base-Base interactions energy: -230.731 where: short stacking energy: -105.938 Base-Backbone interact. energy: -0.088 local terms energy: -109.267736 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -337.765413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.765413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.765413 (E_RNA) where: Base-Base interactions energy: -237.002 where: short stacking energy: -102.585 Base-Backbone interact. energy: -0.587 local terms energy: -100.176046 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -341.374339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.374339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.374339 (E_RNA) where: Base-Base interactions energy: -236.735 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.977 local terms energy: -103.662503 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -325.659705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.659705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.659705 (E_RNA) where: Base-Base interactions energy: -227.888 where: short stacking energy: -98.724 Base-Backbone interact. energy: -0.013 local terms energy: -97.758608 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -332.105160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.105160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.105160 (E_RNA) where: Base-Base interactions energy: -224.469 where: short stacking energy: -99.676 Base-Backbone interact. energy: -0.030 local terms energy: -107.606063 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -294.619627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.619627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.619627 (E_RNA) where: Base-Base interactions energy: -202.828 where: short stacking energy: -86.433 Base-Backbone interact. energy: -0.022 local terms energy: -91.769034 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -294.779391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.779391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.779391 (E_RNA) where: Base-Base interactions energy: -213.884 where: short stacking energy: -86.275 Base-Backbone interact. energy: -0.164 local terms energy: -80.731659 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -8.616 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -20.409 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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -195.638384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.638384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.638384 (E_RNA) where: Base-Base interactions energy: -126.912 where: short stacking energy: -56.663 Base-Backbone interact. energy: 0.365 local terms energy: -69.091715 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -8.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -115.435720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.435720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.435720 (E_RNA) where: Base-Base interactions energy: -58.527 where: short stacking energy: -38.429 Base-Backbone interact. energy: -0.200 local terms energy: -56.709081 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -342.325793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.325793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.325793 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.261 local terms energy: -104.610892 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -345.267915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.267915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.267915 (E_RNA) where: Base-Base interactions energy: -238.842 where: short stacking energy: -103.475 Base-Backbone interact. energy: 0.441 local terms energy: -106.866921 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -335.152434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.152434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.152434 (E_RNA) where: Base-Base interactions energy: -241.043 where: short stacking energy: -102.490 Base-Backbone interact. energy: -0.565 local terms energy: -93.544164 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -332.853389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.853389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.853389 (E_RNA) where: Base-Base interactions energy: -231.553 where: short stacking energy: -93.411 Base-Backbone interact. energy: -0.005 local terms energy: -101.295532 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -321.894515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.894515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.894515 (E_RNA) where: Base-Base interactions energy: -227.223 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.080 local terms energy: -94.591706 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -24.697 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -324.440292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.440292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440292 (E_RNA) where: Base-Base interactions energy: -230.558 where: short stacking energy: -90.390 Base-Backbone interact. energy: -0.093 local terms energy: -93.789069 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -320.162446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.162446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.162446 (E_RNA) where: Base-Base interactions energy: -228.451 where: short stacking energy: -95.482 Base-Backbone interact. energy: -0.608 local terms energy: -91.103052 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -203.992166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.992166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.992166 (E_RNA) where: Base-Base interactions energy: -136.477 where: short stacking energy: -60.892 Base-Backbone interact. energy: -0.665 local terms energy: -66.850186 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -2.976 tors. eta vs tors. theta energy: -12.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -298.723306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.723306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.723306 (E_RNA) where: Base-Base interactions energy: -208.408 where: short stacking energy: -84.209 Base-Backbone interact. energy: -0.294 local terms energy: -90.020683 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -105.691719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.691719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.691719 (E_RNA) where: Base-Base interactions energy: -40.330 where: short stacking energy: -19.698 Base-Backbone interact. energy: -0.057 local terms energy: -65.305355 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -347.881832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.881832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.881832 (E_RNA) where: Base-Base interactions energy: -244.268 where: short stacking energy: -106.392 Base-Backbone interact. energy: -0.001 local terms energy: -103.612363 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -346.062165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.062165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.062165 (E_RNA) where: Base-Base interactions energy: -236.198 where: short stacking energy: -101.761 Base-Backbone interact. energy: 0.552 local terms energy: -110.416556 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -330.366914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.366914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.366914 (E_RNA) where: Base-Base interactions energy: -240.951 where: short stacking energy: -98.682 Base-Backbone interact. energy: -0.579 local terms energy: -88.836450 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -332.104846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.104846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.104846 (E_RNA) where: Base-Base interactions energy: -230.456 where: short stacking energy: -102.102 Base-Backbone interact. energy: 0.314 local terms energy: -101.962907 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -27.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -322.744727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.744727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.744727 (E_RNA) where: Base-Base interactions energy: -219.736 where: short stacking energy: -95.912 Base-Backbone interact. energy: -0.159 local terms energy: -102.849634 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -28.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -313.043716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.043716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.043716 (E_RNA) where: Base-Base interactions energy: -222.702 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.157 local terms energy: -90.184500 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -21.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -303.536858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.536858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.536858 (E_RNA) where: Base-Base interactions energy: -226.513 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.148 local terms energy: -76.876169 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -24.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -196.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.047714 (E_RNA) where: Base-Base interactions energy: -126.220 where: short stacking energy: -62.143 Base-Backbone interact. energy: -0.282 local terms energy: -69.544911 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -12.476 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -12.683 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -303.008819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.008819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.008819 (E_RNA) where: Base-Base interactions energy: -215.290 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.009 local terms energy: -87.710048 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -27.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -172.960525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.960525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.960525 (E_RNA) where: Base-Base interactions energy: -103.221 where: short stacking energy: -43.825 Base-Backbone interact. energy: -1.032 local terms energy: -68.707445 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -8.144 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: 1, replica: 5 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -341.739957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.739957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.739957 (E_RNA) where: Base-Base interactions energy: -237.199 where: short stacking energy: -105.118 Base-Backbone interact. energy: -0.066 local terms energy: -104.474635 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -27.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -342.392774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.392774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.392774 (E_RNA) where: Base-Base interactions energy: -242.857 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.896 local terms energy: -98.640030 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -26.347 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -334.662742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.662742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662742 (E_RNA) where: Base-Base interactions energy: -241.789 where: short stacking energy: -107.626 Base-Backbone interact. energy: 1.260 local terms energy: -94.133590 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -27.604 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: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -330.036000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.036000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.036000 (E_RNA) where: Base-Base interactions energy: -229.535 where: short stacking energy: -97.976 Base-Backbone interact. energy: -0.649 local terms energy: -99.852049 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -24.669 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: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -336.353545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.353545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.353545 (E_RNA) where: Base-Base interactions energy: -236.972 where: short stacking energy: -104.135 Base-Backbone interact. energy: -0.030 local terms energy: -99.351455 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -320.823577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.823577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.823577 (E_RNA) where: Base-Base interactions energy: -220.925 where: short stacking energy: -90.195 Base-Backbone interact. energy: -0.077 local terms energy: -99.821555 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -13.392 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -29.997 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: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -327.096420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.096420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.096420 (E_RNA) where: Base-Base interactions energy: -230.958 where: short stacking energy: -92.792 Base-Backbone interact. energy: -0.013 local terms energy: -96.125758 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -25.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -304.442418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.442418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.442418 (E_RNA) where: Base-Base interactions energy: -214.779 where: short stacking energy: -88.650 Base-Backbone interact. energy: -0.110 local terms energy: -89.552714 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -208.346325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.346325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.346325 (E_RNA) where: Base-Base interactions energy: -131.064 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.041 local terms energy: -77.240586 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -192.627335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.627335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.627335 (E_RNA) where: Base-Base interactions energy: -124.957 where: short stacking energy: -53.795 Base-Backbone interact. energy: -0.836 local terms energy: -66.834852 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -10.551 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: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -345.334441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.334441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.334441 (E_RNA) where: Base-Base interactions energy: -247.203 where: short stacking energy: -103.549 Base-Backbone interact. energy: -0.576 local terms energy: -97.555613 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -28.914 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: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -338.906148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.906148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.906148 (E_RNA) where: Base-Base interactions energy: -244.459 where: short stacking energy: -106.004 Base-Backbone interact. energy: -0.128 local terms energy: -94.319124 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -26.629 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: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -344.058734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.058734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.058734 (E_RNA) where: Base-Base interactions energy: -237.348 where: short stacking energy: -104.945 Base-Backbone interact. energy: -0.051 local terms energy: -106.659796 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -336.092399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.092399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.092399 (E_RNA) where: Base-Base interactions energy: -237.069 where: short stacking energy: -109.550 Base-Backbone interact. energy: 1.363 local terms energy: -100.386572 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -32.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -335.166617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.166617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.166617 (E_RNA) where: Base-Base interactions energy: -232.460 where: short stacking energy: -101.211 Base-Backbone interact. energy: -0.003 local terms energy: -102.704293 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -325.155496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.155496 (E_RNA) where: Base-Base interactions energy: -227.670 where: short stacking energy: -93.452 Base-Backbone interact. energy: -0.280 local terms energy: -97.205606 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -320.727671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.727671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.727671 (E_RNA) where: Base-Base interactions energy: -220.544 where: short stacking energy: -98.752 Base-Backbone interact. energy: -0.027 local terms energy: -100.156721 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -303.457033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.457033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.457033 (E_RNA) where: Base-Base interactions energy: -217.579 where: short stacking energy: -84.285 Base-Backbone interact. energy: -0.197 local terms energy: -85.680715 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -22.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -215.770236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.770236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.770236 (E_RNA) where: Base-Base interactions energy: -149.087 where: short stacking energy: -59.732 Base-Backbone interact. energy: -0.332 local terms energy: -66.351458 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -183.810661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.810661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.810661 (E_RNA) where: Base-Base interactions energy: -117.238 where: short stacking energy: -49.742 Base-Backbone interact. energy: -0.139 local terms energy: -66.434293 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -14.436 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -348.514653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.514653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.514653 (E_RNA) where: Base-Base interactions energy: -240.786 where: short stacking energy: -108.426 Base-Backbone interact. energy: -0.036 local terms energy: -107.692774 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -31.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -343.406786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.406786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.406786 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -107.947 Base-Backbone interact. energy: -0.173 local terms energy: -104.113359 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -340.878677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.878677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.878677 (E_RNA) where: Base-Base interactions energy: -235.661 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.295 local terms energy: -104.922974 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -328.153290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.153290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.153290 (E_RNA) where: Base-Base interactions energy: -230.331 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.028 local terms energy: -97.795047 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -326.305607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.305607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.305607 (E_RNA) where: Base-Base interactions energy: -222.559 where: short stacking energy: -103.068 Base-Backbone interact. energy: -0.017 local terms energy: -103.729238 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -319.514607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.514607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.514607 (E_RNA) where: Base-Base interactions energy: -219.026 where: short stacking energy: -88.326 Base-Backbone interact. energy: -1.543 local terms energy: -98.945252 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -312.337567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.337567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.337567 (E_RNA) where: Base-Base interactions energy: -225.339 where: short stacking energy: -88.353 Base-Backbone interact. energy: -0.087 local terms energy: -86.911434 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -305.368973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.368973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.368973 (E_RNA) where: Base-Base interactions energy: -221.556 where: short stacking energy: -87.193 Base-Backbone interact. energy: -0.319 local terms energy: -83.493149 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -8.287 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -23.673 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -199.868973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.868973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.868973 (E_RNA) where: Base-Base interactions energy: -124.654 where: short stacking energy: -54.282 Base-Backbone interact. energy: -0.707 local terms energy: -74.507477 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -174.453126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.453126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.453126 (E_RNA) where: Base-Base interactions energy: -110.035 where: short stacking energy: -46.978 Base-Backbone interact. energy: -0.860 local terms energy: -63.559000 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -10.096 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -350.187997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.187997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.187997 (E_RNA) where: Base-Base interactions energy: -248.903 where: short stacking energy: -106.968 Base-Backbone interact. energy: -0.793 local terms energy: -100.492575 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -30.001 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: 278 Temperature: 0.950000 Total energy: -341.870256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.870256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.870256 (E_RNA) where: Base-Base interactions energy: -237.176 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.006 local terms energy: -104.687434 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -30.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -336.970763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.970763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.970763 (E_RNA) where: Base-Base interactions energy: -233.423 where: short stacking energy: -106.391 Base-Backbone interact. energy: -0.165 local terms energy: -103.383260 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -29.604 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -327.563196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.563196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.563196 (E_RNA) where: Base-Base interactions energy: -230.756 where: short stacking energy: -96.858 Base-Backbone interact. energy: -0.110 local terms energy: -96.696834 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -30.358 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: 278 Temperature: 1.100000 Total energy: -332.418881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.418881 (E_RNA) where: Base-Base interactions energy: -238.201 where: short stacking energy: -99.572 Base-Backbone interact. energy: -0.059 local terms energy: -94.158856 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -318.689734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.689734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.689734 (E_RNA) where: Base-Base interactions energy: -224.344 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.072 local terms energy: -94.273421 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -301.170417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.170417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.170417 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -90.983 Base-Backbone interact. energy: -0.015 local terms energy: -91.362594 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -309.408063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.408063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.408063 (E_RNA) where: Base-Base interactions energy: -217.378 where: short stacking energy: -96.212 Base-Backbone interact. energy: -0.039 local terms energy: -91.991198 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -26.626 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: 278 Temperature: 1.300000 Total energy: -180.300741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.300741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.300741 (E_RNA) where: Base-Base interactions energy: -116.416 where: short stacking energy: -44.523 Base-Backbone interact. energy: -0.872 local terms energy: -63.013312 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -12.613 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -7.925 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: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -195.452846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.452846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.452846 (E_RNA) where: Base-Base interactions energy: -124.328 where: short stacking energy: -51.155 Base-Backbone interact. energy: -0.161 local terms energy: -70.964495 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -17.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -356.806924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.806924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.806924 (E_RNA) where: Base-Base interactions energy: -247.182 where: short stacking energy: -110.881 Base-Backbone interact. energy: -1.676 local terms energy: -107.949421 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -345.173130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.173130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.173130 (E_RNA) where: Base-Base interactions energy: -236.631 where: short stacking energy: -101.721 Base-Backbone interact. energy: -0.007 local terms energy: -108.535510 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -32.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -337.989252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.989252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.989252 (E_RNA) where: Base-Base interactions energy: -241.783 where: short stacking energy: -93.461 Base-Backbone interact. energy: -0.102 local terms energy: -96.104078 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -331.270153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.270153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.270153 (E_RNA) where: Base-Base interactions energy: -236.248 where: short stacking energy: -92.175 Base-Backbone interact. energy: -0.102 local terms energy: -94.920777 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -28.107 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: 279 Temperature: 1.100000 Total energy: -328.005888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.005888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.005888 (E_RNA) where: Base-Base interactions energy: -233.103 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.413 local terms energy: -94.489820 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -320.102582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.102582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.102582 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -94.297 Base-Backbone interact. energy: -1.229 local terms energy: -94.998872 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -313.287761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.287761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.287761 (E_RNA) where: Base-Base interactions energy: -222.094 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.042 local terms energy: -91.151315 where: bonds (distance) C4'-P energy: -17.393 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -29.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -300.928106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.928106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.928106 (E_RNA) where: Base-Base interactions energy: -208.891 where: short stacking energy: -91.855 Base-Backbone interact. energy: -0.003 local terms energy: -92.034429 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -247.986433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.986433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.986433 (E_RNA) where: Base-Base interactions energy: -163.562 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.305 local terms energy: -84.118875 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -14.773 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -180.347692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.347692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.347692 (E_RNA) where: Base-Base interactions energy: -111.645 where: short stacking energy: -44.636 Base-Backbone interact. energy: -0.363 local terms energy: -68.339603 where: bonds (distance) C4'-P energy: -9.070 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -6.262 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: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -348.950804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.950804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.950804 (E_RNA) where: Base-Base interactions energy: -245.835 where: short stacking energy: -111.581 Base-Backbone interact. energy: -0.801 local terms energy: -102.314716 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -347.255507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.255507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.255507 (E_RNA) where: Base-Base interactions energy: -245.376 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.001 local terms energy: -101.878488 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -30.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -339.698198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.698198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.698198 (E_RNA) where: Base-Base interactions energy: -234.193 where: short stacking energy: -105.366 Base-Backbone interact. energy: -0.244 local terms energy: -105.261257 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -30.141 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -326.539206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.539206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.539206 (E_RNA) where: Base-Base interactions energy: -224.830 where: short stacking energy: -97.082 Base-Backbone interact. energy: -0.002 local terms energy: -101.706914 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -324.915272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.915272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.915272 (E_RNA) where: Base-Base interactions energy: -229.383 where: short stacking energy: -105.515 Base-Backbone interact. energy: -0.007 local terms energy: -95.525489 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -321.828758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.828758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.828758 (E_RNA) where: Base-Base interactions energy: -239.137 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.699 local terms energy: -81.992364 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -18.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -313.232737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.232737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.232737 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -93.447 Base-Backbone interact. energy: -1.279 local terms energy: -97.050209 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -27.615 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: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -299.014172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.014172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.014172 (E_RNA) where: Base-Base interactions energy: -205.687 where: short stacking energy: -79.290 Base-Backbone interact. energy: -0.103 local terms energy: -93.223836 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -21.862 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -249.993692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.993692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.993692 (E_RNA) where: Base-Base interactions energy: -170.987 where: short stacking energy: -77.721 Base-Backbone interact. energy: -0.176 local terms energy: -78.829789 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -12.674 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -22.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -171.237215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.237215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.237215 (E_RNA) where: Base-Base interactions energy: -102.070 where: short stacking energy: -47.191 Base-Backbone interact. energy: -1.590 local terms energy: -67.577170 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -7.132 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: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -343.753988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.753988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.753988 (E_RNA) where: Base-Base interactions energy: -239.759 where: short stacking energy: -103.136 Base-Backbone interact. energy: -0.845 local terms energy: -103.149631 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -31.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -345.765406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.765406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.765406 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.000 local terms energy: -104.268465 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -29.440 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: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -343.528341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.528341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.528341 (E_RNA) where: Base-Base interactions energy: -236.295 where: short stacking energy: -104.971 Base-Backbone interact. energy: -0.008 local terms energy: -107.225395 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -23.413 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -327.904812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.904812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.904812 (E_RNA) where: Base-Base interactions energy: -228.137 where: short stacking energy: -95.948 Base-Backbone interact. energy: -1.469 local terms energy: -98.297955 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -30.510 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: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -317.746087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.746087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.746087 (E_RNA) where: Base-Base interactions energy: -226.345 where: short stacking energy: -98.448 Base-Backbone interact. energy: -0.668 local terms energy: -90.733304 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -317.487327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.487327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.487327 (E_RNA) where: Base-Base interactions energy: -219.837 where: short stacking energy: -87.183 Base-Backbone interact. energy: -0.221 local terms energy: -97.429427 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -308.218474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.218474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.218474 (E_RNA) where: Base-Base interactions energy: -214.295 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.108 local terms energy: -93.815556 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -270.911319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.911319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.911319 (E_RNA) where: Base-Base interactions energy: -188.044 where: short stacking energy: -81.259 Base-Backbone interact. energy: -0.395 local terms energy: -82.472194 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -21.721 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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -210.092592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.092592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.092592 (E_RNA) where: Base-Base interactions energy: -137.687 where: short stacking energy: -60.045 Base-Backbone interact. energy: -0.674 local terms energy: -71.731585 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -143.720822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.720822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.720822 (E_RNA) where: Base-Base interactions energy: -76.637 where: short stacking energy: -42.680 Base-Backbone interact. energy: -0.497 local terms energy: -66.586844 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -5.109 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -342.134610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.134610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.134610 (E_RNA) where: Base-Base interactions energy: -240.870 where: short stacking energy: -96.893 Base-Backbone interact. energy: -0.038 local terms energy: -101.226478 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -348.479791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.479791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.479791 (E_RNA) where: Base-Base interactions energy: -240.306 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.041 local terms energy: -108.133451 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -32.232 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: 6 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -337.279756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.279756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.279756 (E_RNA) where: Base-Base interactions energy: -238.065 where: short stacking energy: -99.506 Base-Backbone interact. energy: 0.458 local terms energy: -99.672772 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -19.394 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -339.509451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.509451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.509451 (E_RNA) where: Base-Base interactions energy: -235.766 where: short stacking energy: -101.588 Base-Backbone interact. energy: -0.271 local terms energy: -103.472275 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -326.568852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.568852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.568852 (E_RNA) where: Base-Base interactions energy: -230.819 where: short stacking energy: -92.002 Base-Backbone interact. energy: 0.396 local terms energy: -96.145260 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -321.402292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.402292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.402292 (E_RNA) where: Base-Base interactions energy: -230.585 where: short stacking energy: -91.997 Base-Backbone interact. energy: -0.641 local terms energy: -90.176497 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -23.385 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: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -319.973802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.973802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.973802 (E_RNA) where: Base-Base interactions energy: -227.452 where: short stacking energy: -93.056 Base-Backbone interact. energy: -0.064 local terms energy: -92.458201 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -25.546 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: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -306.286055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.286055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.286055 (E_RNA) where: Base-Base interactions energy: -212.622 where: short stacking energy: -85.411 Base-Backbone interact. energy: -0.175 local terms energy: -93.489546 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -26.082 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: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -180.785309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.785309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.785309 (E_RNA) where: Base-Base interactions energy: -116.609 where: short stacking energy: -55.668 Base-Backbone interact. energy: -0.923 local terms energy: -63.252923 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -10.481 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -136.737369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.737369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.737369 (E_RNA) where: Base-Base interactions energy: -69.066 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.422 local terms energy: -67.248499 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -347.111805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.111805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.111805 (E_RNA) where: Base-Base interactions energy: -242.051 where: short stacking energy: -100.351 Base-Backbone interact. energy: -0.773 local terms energy: -104.287870 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -342.368998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.368998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.368998 (E_RNA) where: Base-Base interactions energy: -240.988 where: short stacking energy: -107.228 Base-Backbone interact. energy: -1.644 local terms energy: -99.737380 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -341.313698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.313698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.313698 (E_RNA) where: Base-Base interactions energy: -235.093 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.946 local terms energy: -105.274615 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -32.025 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -325.461085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.461085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.461085 (E_RNA) where: Base-Base interactions energy: -222.070 where: short stacking energy: -96.743 Base-Backbone interact. energy: -0.053 local terms energy: -103.337724 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -317.471175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.471175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.471175 (E_RNA) where: Base-Base interactions energy: -225.629 where: short stacking energy: -103.967 Base-Backbone interact. energy: -0.045 local terms energy: -91.796961 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -331.519248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.519248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.519248 (E_RNA) where: Base-Base interactions energy: -227.325 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.744 local terms energy: -103.450740 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -312.392607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.392607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.392607 (E_RNA) where: Base-Base interactions energy: -221.266 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.082 local terms energy: -91.044361 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -310.729184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.729184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.729184 (E_RNA) where: Base-Base interactions energy: -216.398 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.240 local terms energy: -94.091754 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -27.309 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: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -195.391313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.391313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.391313 (E_RNA) where: Base-Base interactions energy: -117.812 where: short stacking energy: -54.585 Base-Backbone interact. energy: 0.665 local terms energy: -78.243467 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -172.769465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.769465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.769465 (E_RNA) where: Base-Base interactions energy: -106.336 where: short stacking energy: -58.802 Base-Backbone interact. energy: -1.076 local terms energy: -65.356979 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -10.385 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: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -346.029728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.029728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.029728 (E_RNA) where: Base-Base interactions energy: -244.392 where: short stacking energy: -108.186 Base-Backbone interact. energy: 1.297 local terms energy: -102.934922 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -31.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -339.589226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.589226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.589226 (E_RNA) where: Base-Base interactions energy: -237.601 where: short stacking energy: -105.586 Base-Backbone interact. energy: -0.138 local terms energy: -101.850304 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -330.164623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.164623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.164623 (E_RNA) where: Base-Base interactions energy: -230.583 where: short stacking energy: -93.012 Base-Backbone interact. energy: 0.634 local terms energy: -100.215806 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -26.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -322.900410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.900410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.900410 (E_RNA) where: Base-Base interactions energy: -234.936 where: short stacking energy: -95.135 Base-Backbone interact. energy: -1.574 local terms energy: -86.390960 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -26.031 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: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -320.062217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.062217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.062217 (E_RNA) where: Base-Base interactions energy: -225.117 where: short stacking energy: -81.537 Base-Backbone interact. energy: -0.810 local terms energy: -94.136038 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: -22.810 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: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -317.761263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.761263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.761263 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -84.779 Base-Backbone interact. energy: -0.323 local terms energy: -97.849742 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.322 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -326.071681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.071681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.071681 (E_RNA) where: Base-Base interactions energy: -222.852 where: short stacking energy: -96.557 Base-Backbone interact. energy: -0.007 local terms energy: -103.212834 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -314.874325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.874325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.874325 (E_RNA) where: Base-Base interactions energy: -224.959 where: short stacking energy: -86.173 Base-Backbone interact. energy: -0.107 local terms energy: -89.808116 where: bonds (distance) C4'-P energy: -15.625 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -228.068036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.068036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.068036 (E_RNA) where: Base-Base interactions energy: -151.765 where: short stacking energy: -63.474 Base-Backbone interact. energy: -0.081 local terms energy: -76.222165 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -11.978 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: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -183.370137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.370137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.370137 (E_RNA) where: Base-Base interactions energy: -110.666 where: short stacking energy: -46.397 Base-Backbone interact. energy: -0.143 local terms energy: -72.561809 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -348.099305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.099305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.099305 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -105.633 Base-Backbone interact. energy: -1.587 local terms energy: -104.631401 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -343.761753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.761753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.761753 (E_RNA) where: Base-Base interactions energy: -233.770 where: short stacking energy: -104.239 Base-Backbone interact. energy: -0.286 local terms energy: -109.706089 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -330.658329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.658329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.658329 (E_RNA) where: Base-Base interactions energy: -228.930 where: short stacking energy: -98.937 Base-Backbone interact. energy: -0.003 local terms energy: -101.725749 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -324.748692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.748692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.748692 (E_RNA) where: Base-Base interactions energy: -233.004 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.167 local terms energy: -91.578013 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -23.238 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: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -324.969626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.969626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.969626 (E_RNA) where: Base-Base interactions energy: -221.328 where: short stacking energy: -93.133 Base-Backbone interact. energy: -0.034 local terms energy: -103.607495 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -27.142 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: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -310.367166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.367166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.367166 (E_RNA) where: Base-Base interactions energy: -218.047 where: short stacking energy: -91.628 Base-Backbone interact. energy: -0.097 local terms energy: -92.223064 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -311.746078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.746078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.746078 (E_RNA) where: Base-Base interactions energy: -219.616 where: short stacking energy: -95.913 Base-Backbone interact. energy: -0.045 local terms energy: -92.084478 where: bonds (distance) C4'-P energy: -10.405 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -318.080516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.080516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.080516 (E_RNA) where: Base-Base interactions energy: -228.229 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.034 local terms energy: -89.818043 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -27.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -216.814354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.814354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.814354 (E_RNA) where: Base-Base interactions energy: -136.372 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.034 local terms energy: -80.408917 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -190.556377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.556377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.556377 (E_RNA) where: Base-Base interactions energy: -113.718 where: short stacking energy: -52.978 Base-Backbone interact. energy: -0.022 local terms energy: -76.817188 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -13.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -348.331831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.331831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.331831 (E_RNA) where: Base-Base interactions energy: -241.439 where: short stacking energy: -109.843 Base-Backbone interact. energy: -0.426 local terms energy: -106.467082 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -29.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -340.673579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.673579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.673579 (E_RNA) where: Base-Base interactions energy: -235.603 where: short stacking energy: -99.219 Base-Backbone interact. energy: -0.031 local terms energy: -105.039200 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -339.698109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.698109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.698109 (E_RNA) where: Base-Base interactions energy: -235.365 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.000 local terms energy: -104.333099 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -18.154 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -321.834743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.834743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.834743 (E_RNA) where: Base-Base interactions energy: -225.088 where: short stacking energy: -93.660 Base-Backbone interact. energy: -0.011 local terms energy: -96.735766 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -26.101 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: 286 Temperature: 1.100000 Total energy: -327.430243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.430243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.430243 (E_RNA) where: Base-Base interactions energy: -229.746 where: short stacking energy: -101.537 Base-Backbone interact. energy: -0.004 local terms energy: -97.680081 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -24.993 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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -314.857213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.857213 (E_RNA) where: Base-Base interactions energy: -230.313 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.100 local terms energy: -84.444246 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -27.783 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: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -322.811563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.811563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.811563 (E_RNA) where: Base-Base interactions energy: -223.056 where: short stacking energy: -95.689 Base-Backbone interact. energy: -0.002 local terms energy: -99.754312 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -321.096849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.096849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.096849 (E_RNA) where: Base-Base interactions energy: -221.190 where: short stacking energy: -100.298 Base-Backbone interact. energy: -0.031 local terms energy: -99.875700 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -29.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -237.266355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.266355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.266355 (E_RNA) where: Base-Base interactions energy: -152.060 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.049 local terms energy: -85.157103 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -17.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -215.079223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.079223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.079223 (E_RNA) where: Base-Base interactions energy: -131.341 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.073 local terms energy: -83.665017 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -346.306540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.306540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.306540 (E_RNA) where: Base-Base interactions energy: -238.393 where: short stacking energy: -108.199 Base-Backbone interact. energy: -0.002 local terms energy: -107.911743 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -28.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -340.874801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.874801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.874801 (E_RNA) where: Base-Base interactions energy: -235.382 where: short stacking energy: -103.882 Base-Backbone interact. energy: -0.108 local terms energy: -105.385303 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -14.412 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -333.821606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.821606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.821606 (E_RNA) where: Base-Base interactions energy: -234.503 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.017 local terms energy: -99.301787 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -338.254209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.254209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.254209 (E_RNA) where: Base-Base interactions energy: -236.645 where: short stacking energy: -107.790 Base-Backbone interact. energy: 1.152 local terms energy: -102.761162 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -319.474990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.474990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.474990 (E_RNA) where: Base-Base interactions energy: -222.146 where: short stacking energy: -104.005 Base-Backbone interact. energy: -0.004 local terms energy: -97.324661 where: bonds (distance) C4'-P energy: -12.622 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -322.321863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.321863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.321863 (E_RNA) where: Base-Base interactions energy: -232.124 where: short stacking energy: -97.342 Base-Backbone interact. energy: -0.008 local terms energy: -90.189410 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -309.158436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.158436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.158436 (E_RNA) where: Base-Base interactions energy: -225.336 where: short stacking energy: -95.429 Base-Backbone interact. energy: -0.002 local terms energy: -83.819980 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -305.557705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.557705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.557705 (E_RNA) where: Base-Base interactions energy: -216.288 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.132 local terms energy: -89.137873 where: bonds (distance) C4'-P energy: -12.172 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -229.093588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.093588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.093588 (E_RNA) where: Base-Base interactions energy: -155.128 where: short stacking energy: -69.233 Base-Backbone interact. energy: -1.124 local terms energy: -72.841383 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -15.586 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: 287 Temperature: 1.350000 Total energy: -207.865483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.865483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.865483 (E_RNA) where: Base-Base interactions energy: -151.102 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.428 local terms energy: -56.335052 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -9.302 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -12.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -348.376304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.376304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.376304 (E_RNA) where: Base-Base interactions energy: -238.642 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.025 local terms energy: -109.708775 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -338.089168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.089168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.089168 (E_RNA) where: Base-Base interactions energy: -237.793 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.907 local terms energy: -99.388631 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -327.370867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.370867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.370867 (E_RNA) where: Base-Base interactions energy: -228.316 where: short stacking energy: -106.250 Base-Backbone interact. energy: -0.174 local terms energy: -98.880599 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -334.302712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.302712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.302712 (E_RNA) where: Base-Base interactions energy: -228.158 where: short stacking energy: -98.737 Base-Backbone interact. energy: -0.001 local terms energy: -106.143719 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -31.415 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -323.196073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.196073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.196073 (E_RNA) where: Base-Base interactions energy: -217.601 where: short stacking energy: -94.148 Base-Backbone interact. energy: -0.004 local terms energy: -105.591813 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -323.728480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.728480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.728480 (E_RNA) where: Base-Base interactions energy: -226.599 where: short stacking energy: -101.969 Base-Backbone interact. energy: -0.809 local terms energy: -96.320357 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -320.711124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.711124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.711124 (E_RNA) where: Base-Base interactions energy: -225.570 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.009 local terms energy: -95.132775 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -274.703459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.703459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.703459 (E_RNA) where: Base-Base interactions energy: -189.059 where: short stacking energy: -79.541 Base-Backbone interact. energy: -0.010 local terms energy: -85.634944 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -11.620 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -217.520394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.520394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.520394 (E_RNA) where: Base-Base interactions energy: -146.198 where: short stacking energy: -57.338 Base-Backbone interact. energy: -0.270 local terms energy: -71.052062 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -198.554533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.554533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.554533 (E_RNA) where: Base-Base interactions energy: -117.846 where: short stacking energy: -49.380 Base-Backbone interact. energy: -0.452 local terms energy: -80.256123 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -15.215 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -12.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -352.086888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.086888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.086888 (E_RNA) where: Base-Base interactions energy: -244.697 where: short stacking energy: -100.201 Base-Backbone interact. energy: -0.853 local terms energy: -106.536724 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -26.277 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: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -342.650011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.650011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.650011 (E_RNA) where: Base-Base interactions energy: -240.531 where: short stacking energy: -95.407 Base-Backbone interact. energy: -0.079 local terms energy: -102.039737 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -328.072211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.072211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.072211 (E_RNA) where: Base-Base interactions energy: -228.115 where: short stacking energy: -89.890 Base-Backbone interact. energy: -0.497 local terms energy: -99.459919 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -25.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -334.247048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.247048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.247048 (E_RNA) where: Base-Base interactions energy: -229.976 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.009 local terms energy: -104.262490 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -27.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -327.174520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.174520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.174520 (E_RNA) where: Base-Base interactions energy: -230.298 where: short stacking energy: -104.225 Base-Backbone interact. energy: -1.056 local terms energy: -95.820410 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -323.447818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.447818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.447818 (E_RNA) where: Base-Base interactions energy: -219.192 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.274 local terms energy: -103.981648 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -317.474574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.474574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.474574 (E_RNA) where: Base-Base interactions energy: -232.179 where: short stacking energy: -88.804 Base-Backbone interact. energy: 0.829 local terms energy: -86.124464 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -312.084078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.084078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.084078 (E_RNA) where: Base-Base interactions energy: -219.750 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.022 local terms energy: -92.311405 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -229.221715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.221715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.221715 (E_RNA) where: Base-Base interactions energy: -151.453 where: short stacking energy: -64.708 Base-Backbone interact. energy: 2.385 local terms energy: -80.153035 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -15.842 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: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -180.744457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.744457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.744457 (E_RNA) where: Base-Base interactions energy: -114.482 where: short stacking energy: -49.119 Base-Backbone interact. energy: -0.286 local terms energy: -65.977082 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -12.383 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: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -342.509568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.509568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.509568 (E_RNA) where: Base-Base interactions energy: -236.947 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.060 local terms energy: -105.503031 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -28.197 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: 2, replica: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -343.811777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.811777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811777 (E_RNA) where: Base-Base interactions energy: -245.031 where: short stacking energy: -101.605 Base-Backbone interact. energy: -0.213 local terms energy: -98.568283 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -25.822 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: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -337.004612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.004612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.004612 (E_RNA) where: Base-Base interactions energy: -238.832 where: short stacking energy: -103.964 Base-Backbone interact. energy: -0.591 local terms energy: -97.581961 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -332.164109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.164109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.164109 (E_RNA) where: Base-Base interactions energy: -238.007 where: short stacking energy: -97.953 Base-Backbone interact. energy: -0.156 local terms energy: -94.001383 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -27.057 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: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -331.322005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.322005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.322005 (E_RNA) where: Base-Base interactions energy: -239.006 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.102 local terms energy: -92.213974 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -320.806357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.806357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.806357 (E_RNA) where: Base-Base interactions energy: -220.071 where: short stacking energy: -90.788 Base-Backbone interact. energy: 0.236 local terms energy: -100.971215 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -27.293 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -319.291358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.291358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.291358 (E_RNA) where: Base-Base interactions energy: -225.538 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.695 local terms energy: -93.058359 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -305.201547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.201547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.201547 (E_RNA) where: Base-Base interactions energy: -201.572 where: short stacking energy: -90.991 Base-Backbone interact. energy: -0.001 local terms energy: -103.628248 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -194.640031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.640031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.640031 (E_RNA) where: Base-Base interactions energy: -120.543 where: short stacking energy: -53.170 Base-Backbone interact. energy: -0.142 local terms energy: -73.955061 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -10.710 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: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -189.691631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.691631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.691631 (E_RNA) where: Base-Base interactions energy: -120.575 where: short stacking energy: -52.843 Base-Backbone interact. energy: -0.358 local terms energy: -68.758660 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -348.136717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.136717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.136717 (E_RNA) where: Base-Base interactions energy: -253.429 where: short stacking energy: -99.118 Base-Backbone interact. energy: -0.373 local terms energy: -94.334437 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -341.165616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.165616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.165616 (E_RNA) where: Base-Base interactions energy: -242.915 where: short stacking energy: -96.106 Base-Backbone interact. energy: -0.089 local terms energy: -98.161591 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -341.290132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.290132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.290132 (E_RNA) where: Base-Base interactions energy: -238.046 where: short stacking energy: -100.327 Base-Backbone interact. energy: -0.120 local terms energy: -103.124300 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -328.646694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.646694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.646694 (E_RNA) where: Base-Base interactions energy: -236.886 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.898 local terms energy: -90.863146 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -26.238 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: 291 Temperature: 1.100000 Total energy: -321.571541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.571541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.571541 (E_RNA) where: Base-Base interactions energy: -225.634 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.043 local terms energy: -95.894545 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -26.351 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: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -321.188914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.188914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.188914 (E_RNA) where: Base-Base interactions energy: -231.602 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.493 local terms energy: -89.094184 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -26.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -301.899375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.899375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.899375 (E_RNA) where: Base-Base interactions energy: -209.308 where: short stacking energy: -69.611 Base-Backbone interact. energy: 0.191 local terms energy: -92.782989 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -281.395628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.395628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.395628 (E_RNA) where: Base-Base interactions energy: -199.149 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.014 local terms energy: -82.232983 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -20.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -188.493379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.493379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.493379 (E_RNA) where: Base-Base interactions energy: -113.872 where: short stacking energy: -54.948 Base-Backbone interact. energy: -0.066 local terms energy: -74.555694 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -8.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -246.926146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.926146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.926146 (E_RNA) where: Base-Base interactions energy: -184.107 where: short stacking energy: -65.315 Base-Backbone interact. energy: 0.910 local terms energy: -63.728766 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -11.626 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: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -339.808728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.808728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.808728 (E_RNA) where: Base-Base interactions energy: -235.972 where: short stacking energy: -101.726 Base-Backbone interact. energy: -0.034 local terms energy: -103.803373 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -345.069671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.069671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.069671 (E_RNA) where: Base-Base interactions energy: -245.380 where: short stacking energy: -100.819 Base-Backbone interact. energy: -0.547 local terms energy: -99.142573 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -25.292 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: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -341.847147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.847147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.847147 (E_RNA) where: Base-Base interactions energy: -228.514 where: short stacking energy: -101.039 Base-Backbone interact. energy: -0.040 local terms energy: -113.292688 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -331.679991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.679991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.679991 (E_RNA) where: Base-Base interactions energy: -234.279 where: short stacking energy: -92.597 Base-Backbone interact. energy: -0.902 local terms energy: -96.499801 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -21.888 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -24.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -320.939115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.939115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.939115 (E_RNA) where: Base-Base interactions energy: -216.623 where: short stacking energy: -95.726 Base-Backbone interact. energy: -0.103 local terms energy: -104.213578 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -324.506777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.506777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.506777 (E_RNA) where: Base-Base interactions energy: -227.654 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.357 local terms energy: -96.495898 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -319.570534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.570534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.570534 (E_RNA) where: Base-Base interactions energy: -222.330 where: short stacking energy: -92.917 Base-Backbone interact. energy: 0.197 local terms energy: -97.437712 where: bonds (distance) C4'-P energy: -14.159 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -27.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -277.401682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.401682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.401682 (E_RNA) where: Base-Base interactions energy: -189.567 where: short stacking energy: -83.492 Base-Backbone interact. energy: -0.655 local terms energy: -87.179556 where: bonds (distance) C4'-P energy: -12.416 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -296.877262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.877262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.877262 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -86.426 Base-Backbone interact. energy: -0.148 local terms energy: -80.423590 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -217.957808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.957808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.957808 (E_RNA) where: Base-Base interactions energy: -139.613 where: short stacking energy: -51.541 Base-Backbone interact. energy: 0.396 local terms energy: -78.741337 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -12.269 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: 293 Temperature: 0.900000 Total energy: -353.682347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.682347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.682347 (E_RNA) where: Base-Base interactions energy: -243.124 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.870 local terms energy: -109.688252 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -343.814766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.814766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.814766 (E_RNA) where: Base-Base interactions energy: -237.015 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.123 local terms energy: -106.676251 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -339.791345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.791345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.791345 (E_RNA) where: Base-Base interactions energy: -237.291 where: short stacking energy: -100.311 Base-Backbone interact. energy: -0.031 local terms energy: -102.470047 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -337.608051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.608051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.608051 (E_RNA) where: Base-Base interactions energy: -237.255 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.280 local terms energy: -100.073136 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -328.167553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.167553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.167553 (E_RNA) where: Base-Base interactions energy: -241.982 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.484 local terms energy: -85.700931 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -21.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -317.209355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.209355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.209355 (E_RNA) where: Base-Base interactions energy: -230.678 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.474 local terms energy: -86.057172 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -326.950350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.950350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.950350 (E_RNA) where: Base-Base interactions energy: -232.379 where: short stacking energy: -93.800 Base-Backbone interact. energy: -0.758 local terms energy: -93.813288 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -13.942 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -288.668832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.668832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.668832 (E_RNA) where: Base-Base interactions energy: -196.195 where: short stacking energy: -80.655 Base-Backbone interact. energy: -0.161 local terms energy: -92.313177 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -280.335045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.335045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.335045 (E_RNA) where: Base-Base interactions energy: -192.140 where: short stacking energy: -79.002 Base-Backbone interact. energy: -0.133 local terms energy: -88.062062 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -28.034 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: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -192.162985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.162985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.162985 (E_RNA) where: Base-Base interactions energy: -118.498 where: short stacking energy: -55.073 Base-Backbone interact. energy: 0.123 local terms energy: -73.787470 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -9.038 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -342.876304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.876304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.876304 (E_RNA) where: Base-Base interactions energy: -240.592 where: short stacking energy: -100.345 Base-Backbone interact. energy: 0.120 local terms energy: -102.404017 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -344.338610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.338610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.338610 (E_RNA) where: Base-Base interactions energy: -238.346 where: short stacking energy: -102.613 Base-Backbone interact. energy: -0.752 local terms energy: -105.240346 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -338.370833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.370833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.370833 (E_RNA) where: Base-Base interactions energy: -232.210 where: short stacking energy: -102.718 Base-Backbone interact. energy: -0.038 local terms energy: -106.122628 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -330.470516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.470516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.470516 (E_RNA) where: Base-Base interactions energy: -243.170 where: short stacking energy: -98.989 Base-Backbone interact. energy: -0.092 local terms energy: -87.207775 where: bonds (distance) C4'-P energy: -18.792 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -26.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -319.915863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.915863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.915863 (E_RNA) where: Base-Base interactions energy: -230.102 where: short stacking energy: -95.739 Base-Backbone interact. energy: 0.340 local terms energy: -90.153421 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -323.659708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.659708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.659708 (E_RNA) where: Base-Base interactions energy: -224.571 where: short stacking energy: -97.977 Base-Backbone interact. energy: -0.393 local terms energy: -98.695907 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -300.410025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.410025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.410025 (E_RNA) where: Base-Base interactions energy: -212.977 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.869 local terms energy: -86.563525 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -13.641 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -300.153076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.153076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.153076 (E_RNA) where: Base-Base interactions energy: -210.396 where: short stacking energy: -87.849 Base-Backbone interact. energy: 0.202 local terms energy: -89.959150 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -260.909506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.909506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.909506 (E_RNA) where: Base-Base interactions energy: -171.363 where: short stacking energy: -67.058 Base-Backbone interact. energy: 0.023 local terms energy: -89.568784 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -195.610397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.610397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.610397 (E_RNA) where: Base-Base interactions energy: -121.244 where: short stacking energy: -60.760 Base-Backbone interact. energy: -0.457 local terms energy: -73.909362 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -351.518545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.518545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.518545 (E_RNA) where: Base-Base interactions energy: -250.267 where: short stacking energy: -96.708 Base-Backbone interact. energy: -0.038 local terms energy: -101.213737 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -348.993924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.993924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.993924 (E_RNA) where: Base-Base interactions energy: -238.989 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.025 local terms energy: -109.980654 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -338.040771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.040771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.040771 (E_RNA) where: Base-Base interactions energy: -229.239 where: short stacking energy: -100.226 Base-Backbone interact. energy: -2.593 local terms energy: -106.208684 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -326.882469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.882469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.882469 (E_RNA) where: Base-Base interactions energy: -246.437 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.134 local terms energy: -80.311548 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -326.453390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.453390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.453390 (E_RNA) where: Base-Base interactions energy: -223.325 where: short stacking energy: -102.059 Base-Backbone interact. energy: -0.079 local terms energy: -103.049457 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -322.471161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.471161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.471161 (E_RNA) where: Base-Base interactions energy: -220.502 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.005 local terms energy: -101.963926 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -312.325930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.325930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.325930 (E_RNA) where: Base-Base interactions energy: -218.486 where: short stacking energy: -90.907 Base-Backbone interact. energy: -0.018 local terms energy: -93.822214 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -285.338922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.338922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.338922 (E_RNA) where: Base-Base interactions energy: -197.824 where: short stacking energy: -81.447 Base-Backbone interact. energy: 0.806 local terms energy: -88.321586 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -298.676424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.676424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.676424 (E_RNA) where: Base-Base interactions energy: -216.054 where: short stacking energy: -90.348 Base-Backbone interact. energy: -0.092 local terms energy: -82.530445 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -19.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -175.117259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.117259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.117259 (E_RNA) where: Base-Base interactions energy: -104.696 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.207 local terms energy: -70.214673 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -5.007 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: 296 Temperature: 0.900000 Total energy: -354.610564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.610564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.610564 (E_RNA) where: Base-Base interactions energy: -247.761 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.987 local terms energy: -105.862983 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -30.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -340.191833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.191833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.191833 (E_RNA) where: Base-Base interactions energy: -234.733 where: short stacking energy: -99.328 Base-Backbone interact. energy: 0.217 local terms energy: -105.676580 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -338.137396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.137396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.137396 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -95.792 Base-Backbone interact. energy: -0.980 local terms energy: -97.887374 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -330.425090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.425090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.425090 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -92.035 Base-Backbone interact. energy: -0.177 local terms energy: -102.029831 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -325.576467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.576467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.576467 (E_RNA) where: Base-Base interactions energy: -233.312 where: short stacking energy: -96.102 Base-Backbone interact. energy: -0.021 local terms energy: -92.242980 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -12.953 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -311.493253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.493253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.493253 (E_RNA) where: Base-Base interactions energy: -221.877 where: short stacking energy: -95.828 Base-Backbone interact. energy: -0.186 local terms energy: -89.429655 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -26.627 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -313.243402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.243402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.243402 (E_RNA) where: Base-Base interactions energy: -222.078 where: short stacking energy: -91.891 Base-Backbone interact. energy: -0.004 local terms energy: -91.161019 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -259.236822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.236822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.236822 (E_RNA) where: Base-Base interactions energy: -169.430 where: short stacking energy: -73.463 Base-Backbone interact. energy: -1.572 local terms energy: -88.234402 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -292.380519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.380519 (E_RNA) where: Base-Base interactions energy: -197.308 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.660 local terms energy: -94.412263 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -164.854109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.854109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.854109 (E_RNA) where: Base-Base interactions energy: -98.633 where: short stacking energy: -49.207 Base-Backbone interact. energy: -0.367 local terms energy: -65.854910 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -346.801547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.801547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.801547 (E_RNA) where: Base-Base interactions energy: -244.382 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.546 local terms energy: -101.873667 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -17.824 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -26.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -341.639339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.639339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.639339 (E_RNA) where: Base-Base interactions energy: -245.907 where: short stacking energy: -97.853 Base-Backbone interact. energy: -0.454 local terms energy: -95.278290 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -335.583239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.583239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.583239 (E_RNA) where: Base-Base interactions energy: -241.407 where: short stacking energy: -98.334 Base-Backbone interact. energy: 0.483 local terms energy: -94.658962 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -22.331 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: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -338.218502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.218502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.218502 (E_RNA) where: Base-Base interactions energy: -231.166 where: short stacking energy: -99.952 Base-Backbone interact. energy: -0.322 local terms energy: -106.731144 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -27.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -320.170192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.170192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.170192 (E_RNA) where: Base-Base interactions energy: -223.068 where: short stacking energy: -96.473 Base-Backbone interact. energy: -0.017 local terms energy: -97.084800 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -28.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -324.542996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.542996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.542996 (E_RNA) where: Base-Base interactions energy: -229.596 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.079 local terms energy: -94.868171 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -305.745946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.745946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.745946 (E_RNA) where: Base-Base interactions energy: -210.613 where: short stacking energy: -94.342 Base-Backbone interact. energy: -0.038 local terms energy: -95.095056 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -298.464885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.464885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.464885 (E_RNA) where: Base-Base interactions energy: -208.609 where: short stacking energy: -96.167 Base-Backbone interact. energy: -0.064 local terms energy: -89.791937 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -260.280389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.280389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.280389 (E_RNA) where: Base-Base interactions energy: -184.287 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.111 local terms energy: -75.882957 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -18.873 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: 3 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -133.172619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.172619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.172619 (E_RNA) where: Base-Base interactions energy: -67.910 where: short stacking energy: -32.097 Base-Backbone interact. energy: 0.884 local terms energy: -66.145901 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: 1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -336.195999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.195999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.195999 (E_RNA) where: Base-Base interactions energy: -235.908 where: short stacking energy: -97.451 Base-Backbone interact. energy: -0.675 local terms energy: -99.613262 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -339.961361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.961361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.961361 (E_RNA) where: Base-Base interactions energy: -239.080 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.261 local terms energy: -100.620163 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -342.054375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.054375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.054375 (E_RNA) where: Base-Base interactions energy: -242.424 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.004 local terms energy: -99.626705 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -331.755940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.755940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.755940 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.418 local terms energy: -97.832071 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -24.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -331.100810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.100810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.100810 (E_RNA) where: Base-Base interactions energy: -234.200 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.002 local terms energy: -96.898912 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -13.717 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -313.049979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.049979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.049979 (E_RNA) where: Base-Base interactions energy: -221.852 where: short stacking energy: -82.316 Base-Backbone interact. energy: -0.148 local terms energy: -91.050551 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -23.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -312.752183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.752183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.752183 (E_RNA) where: Base-Base interactions energy: -221.716 where: short stacking energy: -97.391 Base-Backbone interact. energy: -0.013 local terms energy: -91.023981 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -28.931 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: 298 Temperature: 1.250000 Total energy: -311.871290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.871290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.871290 (E_RNA) where: Base-Base interactions energy: -218.698 where: short stacking energy: -95.227 Base-Backbone interact. energy: -0.144 local terms energy: -93.029820 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -26.214 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: 6 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -296.838967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.838967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.838967 (E_RNA) where: Base-Base interactions energy: -226.170 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.244 local terms energy: -70.425553 where: bonds (distance) C4'-P energy: -10.199 bonds (distance) P-C4' energy: -11.029 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -6.617 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -104.948792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.948792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.948792 (E_RNA) where: Base-Base interactions energy: -51.650 where: short stacking energy: -23.778 Base-Backbone interact. energy: -0.464 local terms energy: -52.834608 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -9.494 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: 5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -348.667686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.667686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.667686 (E_RNA) where: Base-Base interactions energy: -250.080 where: short stacking energy: -92.355 Base-Backbone interact. energy: -0.455 local terms energy: -98.132535 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -347.698233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.698233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.698233 (E_RNA) where: Base-Base interactions energy: -239.590 where: short stacking energy: -109.208 Base-Backbone interact. energy: -0.028 local terms energy: -108.080390 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -30.353 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: 299 Temperature: 1.000000 Total energy: -331.940903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.940903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.940903 (E_RNA) where: Base-Base interactions energy: -237.902 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.056 local terms energy: -93.982835 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -327.998899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.998899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.998899 (E_RNA) where: Base-Base interactions energy: -226.993 where: short stacking energy: -89.096 Base-Backbone interact. energy: -0.732 local terms energy: -100.273982 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -21.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -330.911497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.911497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.911497 (E_RNA) where: Base-Base interactions energy: -236.718 where: short stacking energy: -104.926 Base-Backbone interact. energy: -0.008 local terms energy: -94.185918 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -313.461838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.461838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.461838 (E_RNA) where: Base-Base interactions energy: -217.405 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.031 local terms energy: -96.024924 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -310.096480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.096480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.096480 (E_RNA) where: Base-Base interactions energy: -232.394 where: short stacking energy: -90.534 Base-Backbone interact. energy: 0.812 local terms energy: -78.514392 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -307.726510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.726510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.726510 (E_RNA) where: Base-Base interactions energy: -208.816 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.030 local terms energy: -98.881037 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -309.100095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.100095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.100095 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -95.691 Base-Backbone interact. energy: 0.968 local terms energy: -95.530432 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -105.391604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.391604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.391604 (E_RNA) where: Base-Base interactions energy: -41.327 where: short stacking energy: -27.900 Base-Backbone interact. energy: -0.298 local terms energy: -63.767421 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -348.496694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.496694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.496694 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.596 local terms energy: -113.052963 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -29.697 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -344.661630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.661630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.661630 (E_RNA) where: Base-Base interactions energy: -238.573 where: short stacking energy: -101.786 Base-Backbone interact. energy: -0.043 local terms energy: -106.044847 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -339.061093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.061093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.061093 (E_RNA) where: Base-Base interactions energy: -239.256 where: short stacking energy: -96.397 Base-Backbone interact. energy: 0.066 local terms energy: -99.870771 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -334.013601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.013601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.013601 (E_RNA) where: Base-Base interactions energy: -248.396 where: short stacking energy: -102.938 Base-Backbone interact. energy: -0.154 local terms energy: -85.463244 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -24.647 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: 7 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -315.610392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.610392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.610392 (E_RNA) where: Base-Base interactions energy: -220.377 where: short stacking energy: -94.003 Base-Backbone interact. energy: -1.253 local terms energy: -93.980643 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -21.318 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -328.213831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.213831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.213831 (E_RNA) where: Base-Base interactions energy: -237.705 where: short stacking energy: -100.532 Base-Backbone interact. energy: -0.739 local terms energy: -89.769977 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -14.812 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -27.318 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -300.392057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.392057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.392057 (E_RNA) where: Base-Base interactions energy: -206.836 where: short stacking energy: -86.307 Base-Backbone interact. energy: -0.051 local terms energy: -93.505268 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -28.211 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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -302.854812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.854812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.854812 (E_RNA) where: Base-Base interactions energy: -215.510 where: short stacking energy: -86.990 Base-Backbone interact. energy: -0.081 local terms energy: -87.263661 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -21.285 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -301.092112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.092112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.092112 (E_RNA) where: Base-Base interactions energy: -212.120 where: short stacking energy: -92.163 Base-Backbone interact. energy: -0.002 local terms energy: -88.969314 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -27.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -104.889151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.889151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.889151 (E_RNA) where: Base-Base interactions energy: -41.140 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.648 local terms energy: -63.100951 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -7.247 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: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -341.448470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.448470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.448470 (E_RNA) where: Base-Base interactions energy: -237.983 where: short stacking energy: -106.412 Base-Backbone interact. energy: -0.005 local terms energy: -103.459854 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -31.388 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -341.452861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.452861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.452861 (E_RNA) where: Base-Base interactions energy: -241.654 where: short stacking energy: -108.048 Base-Backbone interact. energy: 0.640 local terms energy: -100.439124 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -339.631135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.631135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.631135 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.473 local terms energy: -100.594149 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -325.964603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.964603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.964603 (E_RNA) where: Base-Base interactions energy: -235.682 where: short stacking energy: -101.218 Base-Backbone interact. energy: -0.032 local terms energy: -90.250668 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -324.074666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.074666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.074666 (E_RNA) where: Base-Base interactions energy: -238.900 where: short stacking energy: -99.148 Base-Backbone interact. energy: -0.303 local terms energy: -84.872165 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -313.182049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.182049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.182049 (E_RNA) where: Base-Base interactions energy: -223.922 where: short stacking energy: -99.795 Base-Backbone interact. energy: -0.001 local terms energy: -89.259517 where: bonds (distance) C4'-P energy: -12.805 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -311.606424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.606424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.606424 (E_RNA) where: Base-Base interactions energy: -216.065 where: short stacking energy: -95.129 Base-Backbone interact. energy: -0.288 local terms energy: -95.253552 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -28.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -300.749398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.749398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.749398 (E_RNA) where: Base-Base interactions energy: -212.065 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.169 local terms energy: -88.515525 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -290.506597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.506597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.506597 (E_RNA) where: Base-Base interactions energy: -200.941 where: short stacking energy: -82.066 Base-Backbone interact. energy: -0.204 local terms energy: -89.360701 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -105.560277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.560277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.560277 (E_RNA) where: Base-Base interactions energy: -44.238 where: short stacking energy: -37.734 Base-Backbone interact. energy: -0.287 local terms energy: -61.034811 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -12.538 flat angles P-C4'-P energy: -7.406 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -342.485759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.485759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.485759 (E_RNA) where: Base-Base interactions energy: -236.401 where: short stacking energy: -94.565 Base-Backbone interact. energy: -1.203 local terms energy: -104.881735 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -342.601149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.601149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.601149 (E_RNA) where: Base-Base interactions energy: -242.707 where: short stacking energy: -109.303 Base-Backbone interact. energy: -0.007 local terms energy: -99.887190 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -29.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -338.430332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.430332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.430332 (E_RNA) where: Base-Base interactions energy: -234.776 where: short stacking energy: -98.776 Base-Backbone interact. energy: -0.001 local terms energy: -103.652915 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -327.189910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.189910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.189910 (E_RNA) where: Base-Base interactions energy: -230.299 where: short stacking energy: -97.358 Base-Backbone interact. energy: -0.113 local terms energy: -96.778370 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -19.907 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -327.455380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.455380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.455380 (E_RNA) where: Base-Base interactions energy: -232.362 where: short stacking energy: -89.632 Base-Backbone interact. energy: -0.167 local terms energy: -94.926637 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -24.264 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: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -313.465871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.465871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.465871 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -88.766 Base-Backbone interact. energy: -0.105 local terms energy: -89.191997 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -19.908 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -335.636290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.636290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.636290 (E_RNA) where: Base-Base interactions energy: -232.575 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.001 local terms energy: -103.060290 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -299.972051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.972051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.972051 (E_RNA) where: Base-Base interactions energy: -222.356 where: short stacking energy: -85.793 Base-Backbone interact. energy: -0.205 local terms energy: -77.410976 where: bonds (distance) C4'-P energy: -9.570 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -296.954558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.954558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.954558 (E_RNA) where: Base-Base interactions energy: -212.282 where: short stacking energy: -80.003 Base-Backbone interact. energy: -0.194 local terms energy: -84.478940 where: bonds (distance) C4'-P energy: -11.720 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -101.019881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.019881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.019881 (E_RNA) where: Base-Base interactions energy: -43.663 where: short stacking energy: -36.822 Base-Backbone interact. energy: 0.374 local terms energy: -57.731218 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -9.228 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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -346.932132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.932132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.932132 (E_RNA) where: Base-Base interactions energy: -242.556 where: short stacking energy: -103.038 Base-Backbone interact. energy: -0.573 local terms energy: -103.803115 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -30.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -346.958777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.958777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.958777 (E_RNA) where: Base-Base interactions energy: -246.028 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.074 local terms energy: -100.856272 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -335.776249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.776249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.776249 (E_RNA) where: Base-Base interactions energy: -239.713 where: short stacking energy: -91.362 Base-Backbone interact. energy: -0.105 local terms energy: -95.957622 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -335.897616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.897616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.897616 (E_RNA) where: Base-Base interactions energy: -238.791 where: short stacking energy: -97.717 Base-Backbone interact. energy: -1.417 local terms energy: -95.690056 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -23.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -323.772410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.772410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.772410 (E_RNA) where: Base-Base interactions energy: -229.641 where: short stacking energy: -92.439 Base-Backbone interact. energy: -0.197 local terms energy: -93.935070 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -321.470513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.470513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.470513 (E_RNA) where: Base-Base interactions energy: -225.103 where: short stacking energy: -90.550 Base-Backbone interact. energy: -1.126 local terms energy: -95.241131 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -315.278382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.278382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.278382 (E_RNA) where: Base-Base interactions energy: -236.692 where: short stacking energy: -84.569 Base-Backbone interact. energy: -1.795 local terms energy: -76.791559 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -22.294 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: 303 Temperature: 1.250000 Total energy: -314.358822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.358822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.358822 (E_RNA) where: Base-Base interactions energy: -217.255 where: short stacking energy: -85.343 Base-Backbone interact. energy: -0.201 local terms energy: -96.903230 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -28.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -298.811956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.811956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.811956 (E_RNA) where: Base-Base interactions energy: -212.314 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.132 local terms energy: -86.366459 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -12.247 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -110.263377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.263377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.263377 (E_RNA) where: Base-Base interactions energy: -61.409 where: short stacking energy: -43.664 Base-Backbone interact. energy: -0.409 local terms energy: -48.445391 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -4.541 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -344.444560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.444560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.444560 (E_RNA) where: Base-Base interactions energy: -242.707 where: short stacking energy: -100.440 Base-Backbone interact. energy: -0.167 local terms energy: -101.571213 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -339.210013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.210013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.210013 (E_RNA) where: Base-Base interactions energy: -233.560 where: short stacking energy: -98.466 Base-Backbone interact. energy: -0.013 local terms energy: -105.636805 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -337.992934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.992934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.992934 (E_RNA) where: Base-Base interactions energy: -251.338 where: short stacking energy: -87.815 Base-Backbone interact. energy: -0.610 local terms energy: -86.045045 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -19.258 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -338.064292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.064292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.064292 (E_RNA) where: Base-Base interactions energy: -247.544 where: short stacking energy: -93.001 Base-Backbone interact. energy: -0.446 local terms energy: -90.073655 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -329.519029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.519029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.519029 (E_RNA) where: Base-Base interactions energy: -229.900 where: short stacking energy: -92.772 Base-Backbone interact. energy: -0.773 local terms energy: -98.846342 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -306.919494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.919494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.919494 (E_RNA) where: Base-Base interactions energy: -210.416 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.011 local terms energy: -96.492939 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -24.556 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -309.306708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.306708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.306708 (E_RNA) where: Base-Base interactions energy: -215.429 where: short stacking energy: -78.003 Base-Backbone interact. energy: -0.613 local terms energy: -93.264963 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -22.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -310.306628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.306628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.306628 (E_RNA) where: Base-Base interactions energy: -225.828 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.298 local terms energy: -84.180286 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -292.328644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.328644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.328644 (E_RNA) where: Base-Base interactions energy: -208.842 where: short stacking energy: -79.576 Base-Backbone interact. energy: -0.272 local terms energy: -83.214579 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -114.862430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.862430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.862430 (E_RNA) where: Base-Base interactions energy: -49.538 where: short stacking energy: -36.862 Base-Backbone interact. energy: -0.370 local terms energy: -64.954962 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -3.278 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -342.455912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.455912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.455912 (E_RNA) where: Base-Base interactions energy: -242.047 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.103 local terms energy: -100.306127 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -26.742 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: 4 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -342.924191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.924191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.924191 (E_RNA) where: Base-Base interactions energy: -242.250 where: short stacking energy: -96.099 Base-Backbone interact. energy: -0.136 local terms energy: -100.538081 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -335.575988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.575988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.575988 (E_RNA) where: Base-Base interactions energy: -243.554 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.117 local terms energy: -91.904965 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -25.885 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: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -334.718052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.718052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.718052 (E_RNA) where: Base-Base interactions energy: -234.008 where: short stacking energy: -102.174 Base-Backbone interact. energy: -0.004 local terms energy: -100.706407 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -332.410560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.410560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.410560 (E_RNA) where: Base-Base interactions energy: -232.196 where: short stacking energy: -100.697 Base-Backbone interact. energy: -0.003 local terms energy: -100.211904 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -28.876 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: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -310.224401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.224401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.224401 (E_RNA) where: Base-Base interactions energy: -227.759 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.167 local terms energy: -82.297759 where: bonds (distance) C4'-P energy: -7.905 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -302.119253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.119253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.119253 (E_RNA) where: Base-Base interactions energy: -212.952 where: short stacking energy: -80.406 Base-Backbone interact. energy: -0.644 local terms energy: -88.522761 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -22.906 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: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -297.126241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.126241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.126241 (E_RNA) where: Base-Base interactions energy: -210.872 where: short stacking energy: -87.533 Base-Backbone interact. energy: -0.174 local terms energy: -86.080917 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -289.386340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.386340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.386340 (E_RNA) where: Base-Base interactions energy: -205.576 where: short stacking energy: -82.862 Base-Backbone interact. energy: -1.554 local terms energy: -82.256368 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -8.131 tors. eta vs tors. theta energy: -20.479 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: 3 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -105.589163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589163 (E_RNA) where: Base-Base interactions energy: -49.993 where: short stacking energy: -32.248 Base-Backbone interact. energy: 0.430 local terms energy: -56.026050 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -9.443 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -8.630 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: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -342.032554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.032554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.032554 (E_RNA) where: Base-Base interactions energy: -242.906 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.430 local terms energy: -98.696290 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -26.897 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: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -337.266640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.266640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.266640 (E_RNA) where: Base-Base interactions energy: -229.416 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.023 local terms energy: -107.827289 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -341.828836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.828836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.828836 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -96.356 Base-Backbone interact. energy: 0.383 local terms energy: -103.017955 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -337.849032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.849032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.849032 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -101.694 Base-Backbone interact. energy: -0.589 local terms energy: -104.811850 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -329.973555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.973555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.973555 (E_RNA) where: Base-Base interactions energy: -232.275 where: short stacking energy: -102.255 Base-Backbone interact. energy: -0.020 local terms energy: -97.678488 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -313.123479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.123479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.123479 (E_RNA) where: Base-Base interactions energy: -217.122 where: short stacking energy: -86.719 Base-Backbone interact. energy: -0.094 local terms energy: -95.907829 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -322.013180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.013180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.013180 (E_RNA) where: Base-Base interactions energy: -233.591 where: short stacking energy: -89.174 Base-Backbone interact. energy: -0.797 local terms energy: -87.625354 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -24.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -286.894479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.894479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.894479 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.209 local terms energy: -75.990216 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -310.132235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.132235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.132235 (E_RNA) where: Base-Base interactions energy: -221.030 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.115 local terms energy: -88.987212 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -96.768534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.768534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.768534 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.388 local terms energy: -52.329418 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -9.865 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: 1, replica: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -339.491913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.491913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.491913 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -103.821 Base-Backbone interact. energy: 0.784 local terms energy: -111.525750 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -29.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -337.695317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.695317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.695317 (E_RNA) where: Base-Base interactions energy: -241.886 where: short stacking energy: -102.328 Base-Backbone interact. energy: -0.202 local terms energy: -95.607653 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -28.566 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -332.327985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.327985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.327985 (E_RNA) where: Base-Base interactions energy: -231.156 where: short stacking energy: -96.789 Base-Backbone interact. energy: -0.175 local terms energy: -100.997360 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -30.983 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -337.303941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.303941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.303941 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -100.307 Base-Backbone interact. energy: -0.785 local terms energy: -111.839540 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -326.926896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.926896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.926896 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -92.167 Base-Backbone interact. energy: -0.332 local terms energy: -91.044024 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -23.262 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: 1 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -309.705778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.705778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.705778 (E_RNA) where: Base-Base interactions energy: -217.137 where: short stacking energy: -86.113 Base-Backbone interact. energy: -0.044 local terms energy: -92.524628 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -21.775 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: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -313.032928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.032928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.032928 (E_RNA) where: Base-Base interactions energy: -212.615 where: short stacking energy: -98.931 Base-Backbone interact. energy: -0.419 local terms energy: -99.999418 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -303.537713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.537713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.537713 (E_RNA) where: Base-Base interactions energy: -207.213 where: short stacking energy: -82.691 Base-Backbone interact. energy: -0.678 local terms energy: -95.647531 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -25.093 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: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -275.395596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.395596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.395596 (E_RNA) where: Base-Base interactions energy: -193.971 where: short stacking energy: -78.224 Base-Backbone interact. energy: -0.100 local terms energy: -81.324242 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -17.743 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -120.244461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.244461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.244461 (E_RNA) where: Base-Base interactions energy: -65.628 where: short stacking energy: -48.249 Base-Backbone interact. energy: 0.608 local terms energy: -55.224444 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -12.924 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -350.213029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.213029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.213029 (E_RNA) where: Base-Base interactions energy: -238.982 where: short stacking energy: -107.590 Base-Backbone interact. energy: -0.239 local terms energy: -110.992223 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -30.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -340.331323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.331323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.331323 (E_RNA) where: Base-Base interactions energy: -233.834 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.909 local terms energy: -105.588760 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -340.053818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.053818 (E_RNA) where: Base-Base interactions energy: -239.939 where: short stacking energy: -105.908 Base-Backbone interact. energy: 0.153 local terms energy: -100.267775 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -31.484 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: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -333.978403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.978403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.978403 (E_RNA) where: Base-Base interactions energy: -233.558 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.003 local terms energy: -100.417940 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -315.784308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.784308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.784308 (E_RNA) where: Base-Base interactions energy: -217.039 where: short stacking energy: -97.576 Base-Backbone interact. energy: -0.011 local terms energy: -98.734385 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -314.435342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.435342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.435342 (E_RNA) where: Base-Base interactions energy: -223.000 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.101 local terms energy: -91.334544 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -24.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -316.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.112048 (E_RNA) where: Base-Base interactions energy: -226.968 where: short stacking energy: -93.473 Base-Backbone interact. energy: -0.098 local terms energy: -89.046173 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -293.814965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.814965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.814965 (E_RNA) where: Base-Base interactions energy: -199.865 where: short stacking energy: -86.887 Base-Backbone interact. energy: -0.967 local terms energy: -92.982969 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -22.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -269.324676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.324676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.324676 (E_RNA) where: Base-Base interactions energy: -181.899 where: short stacking energy: -75.831 Base-Backbone interact. energy: -1.243 local terms energy: -86.182866 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -19.728 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: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -103.420358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.420358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.420358 (E_RNA) where: Base-Base interactions energy: -41.007 where: short stacking energy: -36.887 Base-Backbone interact. energy: 0.297 local terms energy: -62.710921 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: 0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -344.412581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.412581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.412581 (E_RNA) where: Base-Base interactions energy: -235.549 where: short stacking energy: -108.563 Base-Backbone interact. energy: -0.905 local terms energy: -107.958658 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -341.642798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.642798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.642798 (E_RNA) where: Base-Base interactions energy: -242.031 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.313 local terms energy: -99.299002 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -32.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -335.067388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.067388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.067388 (E_RNA) where: Base-Base interactions energy: -231.434 where: short stacking energy: -97.971 Base-Backbone interact. energy: -0.542 local terms energy: -103.091464 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -31.109 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: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -328.379822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.379822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.379822 (E_RNA) where: Base-Base interactions energy: -230.614 where: short stacking energy: -97.561 Base-Backbone interact. energy: -0.159 local terms energy: -97.607209 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -28.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -327.713384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.713384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.713384 (E_RNA) where: Base-Base interactions energy: -237.404 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.091 local terms energy: -90.217962 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -19.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -318.084773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.084773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.084773 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -86.231 Base-Backbone interact. energy: -0.661 local terms energy: -102.152232 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -23.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -315.393691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.393691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.393691 (E_RNA) where: Base-Base interactions energy: -225.183 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.401 local terms energy: -89.809986 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -253.467377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.467377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.467377 (E_RNA) where: Base-Base interactions energy: -174.267 where: short stacking energy: -75.103 Base-Backbone interact. energy: -0.209 local terms energy: -78.991402 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -15.492 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: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -305.839223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.839223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.839223 (E_RNA) where: Base-Base interactions energy: -216.767 where: short stacking energy: -97.025 Base-Backbone interact. energy: -0.266 local terms energy: -88.806287 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -131.392942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.392942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.392942 (E_RNA) where: Base-Base interactions energy: -69.972 where: short stacking energy: -32.187 Base-Backbone interact. energy: 2.750 local terms energy: -64.171376 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -343.835199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.835199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.835199 (E_RNA) where: Base-Base interactions energy: -241.039 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.485 local terms energy: -102.310785 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -338.887294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.887294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.887294 (E_RNA) where: Base-Base interactions energy: -234.472 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.115 local terms energy: -104.300727 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -340.471775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.471775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.471775 (E_RNA) where: Base-Base interactions energy: -236.571 where: short stacking energy: -101.918 Base-Backbone interact. energy: -0.023 local terms energy: -103.876926 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -30.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -335.114972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.114972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.114972 (E_RNA) where: Base-Base interactions energy: -234.792 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.006 local terms energy: -100.316486 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -29.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -324.988703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.988703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.988703 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.012 local terms energy: -93.728957 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -28.143 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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -312.079244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.079244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.079244 (E_RNA) where: Base-Base interactions energy: -224.868 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.139 local terms energy: -87.072458 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -305.253060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.253060 (E_RNA) where: Base-Base interactions energy: -210.547 where: short stacking energy: -93.184 Base-Backbone interact. energy: -0.875 local terms energy: -93.830834 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -305.648698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.648698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.648698 (E_RNA) where: Base-Base interactions energy: -208.195 where: short stacking energy: -89.711 Base-Backbone interact. energy: -0.243 local terms energy: -97.210353 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -27.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -276.827494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.827494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.827494 (E_RNA) where: Base-Base interactions energy: -192.726 where: short stacking energy: -85.363 Base-Backbone interact. energy: 0.029 local terms energy: -84.130518 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -14.265 flat angles C4'-P-C4' energy: -18.233 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -92.879173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.879173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.879173 (E_RNA) where: Base-Base interactions energy: -38.115 where: short stacking energy: -29.056 Base-Backbone interact. energy: -0.177 local terms energy: -54.587509 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: 2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -345.194543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.194543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.194543 (E_RNA) where: Base-Base interactions energy: -237.065 where: short stacking energy: -105.295 Base-Backbone interact. energy: -0.004 local terms energy: -108.126174 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -338.985204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.985204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.985204 (E_RNA) where: Base-Base interactions energy: -245.988 where: short stacking energy: -101.007 Base-Backbone interact. energy: -0.632 local terms energy: -92.364401 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -29.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -335.864105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.864105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.864105 (E_RNA) where: Base-Base interactions energy: -239.591 where: short stacking energy: -97.753 Base-Backbone interact. energy: 2.836 local terms energy: -99.109537 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -347.246111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.246111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.246111 (E_RNA) where: Base-Base interactions energy: -236.299 where: short stacking energy: -105.127 Base-Backbone interact. energy: -0.002 local terms energy: -110.944751 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -329.541703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.541703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.541703 (E_RNA) where: Base-Base interactions energy: -227.954 where: short stacking energy: -98.837 Base-Backbone interact. energy: -0.646 local terms energy: -100.941719 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -320.803537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.803537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.803537 (E_RNA) where: Base-Base interactions energy: -224.145 where: short stacking energy: -99.200 Base-Backbone interact. energy: -0.032 local terms energy: -96.626007 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -323.439245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.439245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.439245 (E_RNA) where: Base-Base interactions energy: -226.749 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.171 local terms energy: -96.519565 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -26.755 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -307.191179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.191179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.191179 (E_RNA) where: Base-Base interactions energy: -218.141 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.503 local terms energy: -88.547210 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -258.094503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.094503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.094503 (E_RNA) where: Base-Base interactions energy: -177.121 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.266 local terms energy: -80.707648 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -100.944684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.944684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.944684 (E_RNA) where: Base-Base interactions energy: -38.844 where: short stacking energy: -38.525 Base-Backbone interact. energy: -0.043 local terms energy: -62.057614 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -6.282 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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -349.757490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.757490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.757490 (E_RNA) where: Base-Base interactions energy: -251.013 where: short stacking energy: -102.315 Base-Backbone interact. energy: -0.026 local terms energy: -98.718383 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -340.423056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.423056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.423056 (E_RNA) where: Base-Base interactions energy: -240.030 where: short stacking energy: -98.882 Base-Backbone interact. energy: -1.630 local terms energy: -98.763533 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -31.030 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: 312 Temperature: 1.000000 Total energy: -352.297475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.297475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.297475 (E_RNA) where: Base-Base interactions energy: -243.139 where: short stacking energy: -110.715 Base-Backbone interact. energy: -1.200 local terms energy: -107.958821 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -338.241730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.241730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.241730 (E_RNA) where: Base-Base interactions energy: -239.073 where: short stacking energy: -105.684 Base-Backbone interact. energy: -0.493 local terms energy: -98.675472 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -29.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -325.773698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.773698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.773698 (E_RNA) where: Base-Base interactions energy: -220.048 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.004 local terms energy: -105.721839 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -27.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -321.376051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.376051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376051 (E_RNA) where: Base-Base interactions energy: -221.079 where: short stacking energy: -95.516 Base-Backbone interact. energy: -0.002 local terms energy: -100.294277 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -315.553729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.553729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.553729 (E_RNA) where: Base-Base interactions energy: -217.849 where: short stacking energy: -92.875 Base-Backbone interact. energy: 0.324 local terms energy: -98.028695 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -25.920 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: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -298.719526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.719526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.719526 (E_RNA) where: Base-Base interactions energy: -217.750 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.984 local terms energy: -79.985957 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -18.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -291.313504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.313504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.313504 (E_RNA) where: Base-Base interactions energy: -209.549 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.105 local terms energy: -81.659090 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -19.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -98.707761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.707761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.707761 (E_RNA) where: Base-Base interactions energy: -30.784 where: short stacking energy: -29.267 Base-Backbone interact. energy: -0.140 local terms energy: -67.783852 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -347.290843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.290843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.290843 (E_RNA) where: Base-Base interactions energy: -239.509 where: short stacking energy: -97.375 Base-Backbone interact. energy: -0.836 local terms energy: -106.945510 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -30.954 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -344.212046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.212046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.212046 (E_RNA) where: Base-Base interactions energy: -240.843 where: short stacking energy: -98.942 Base-Backbone interact. energy: -0.001 local terms energy: -103.368174 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -27.472 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: 313 Temperature: 1.000000 Total energy: -345.551534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.551534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.551534 (E_RNA) where: Base-Base interactions energy: -233.674 where: short stacking energy: -96.024 Base-Backbone interact. energy: -0.006 local terms energy: -111.871555 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -339.263669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.263669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.263669 (E_RNA) where: Base-Base interactions energy: -244.034 where: short stacking energy: -104.854 Base-Backbone interact. energy: -0.490 local terms energy: -94.739697 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -28.235 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: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -328.688919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.688919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.688919 (E_RNA) where: Base-Base interactions energy: -231.722 where: short stacking energy: -101.000 Base-Backbone interact. energy: -0.052 local terms energy: -96.914882 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -14.976 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -294.426928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.426928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.426928 (E_RNA) where: Base-Base interactions energy: -201.202 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.052 local terms energy: -93.173350 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -17.648 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -312.055415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.055415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.055415 (E_RNA) where: Base-Base interactions energy: -225.891 where: short stacking energy: -92.193 Base-Backbone interact. energy: -0.141 local terms energy: -86.023432 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -11.922 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -27.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -310.694699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.694699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.694699 (E_RNA) where: Base-Base interactions energy: -208.209 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.003 local terms energy: -102.482563 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -17.155 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -305.797563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.797563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.797563 (E_RNA) where: Base-Base interactions energy: -222.850 where: short stacking energy: -88.534 Base-Backbone interact. energy: -0.110 local terms energy: -82.836855 where: bonds (distance) C4'-P energy: -1.075 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -25.069 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: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -105.113898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.113898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.113898 (E_RNA) where: Base-Base interactions energy: -41.816 where: short stacking energy: -30.877 Base-Backbone interact. energy: -0.222 local terms energy: -63.075971 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -6.451 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: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -346.623409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.623409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.623409 (E_RNA) where: Base-Base interactions energy: -245.409 where: short stacking energy: -102.677 Base-Backbone interact. energy: -0.511 local terms energy: -100.703254 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -27.908 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -341.476683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.476683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.476683 (E_RNA) where: Base-Base interactions energy: -243.980 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.629 local terms energy: -96.867288 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -27.613 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: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -340.858762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.858762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.858762 (E_RNA) where: Base-Base interactions energy: -238.387 where: short stacking energy: -103.859 Base-Backbone interact. energy: -0.957 local terms energy: -101.513893 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -331.894123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.894123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.894123 (E_RNA) where: Base-Base interactions energy: -227.532 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.023 local terms energy: -104.339106 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -318.340169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.340169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.340169 (E_RNA) where: Base-Base interactions energy: -227.154 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.091 local terms energy: -91.095282 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: -24.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -326.387748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.387748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.387748 (E_RNA) where: Base-Base interactions energy: -230.555 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.238 local terms energy: -95.594048 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -307.342820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.342820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.342820 (E_RNA) where: Base-Base interactions energy: -218.158 where: short stacking energy: -86.415 Base-Backbone interact. energy: -1.098 local terms energy: -88.086068 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -23.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -298.110608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.110608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.110608 (E_RNA) where: Base-Base interactions energy: -215.634 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.003 local terms energy: -82.473926 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -22.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -284.056401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.056401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.056401 (E_RNA) where: Base-Base interactions energy: -195.140 where: short stacking energy: -85.055 Base-Backbone interact. energy: -0.042 local terms energy: -88.874297 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -23.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -99.202489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.202489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.202489 (E_RNA) where: Base-Base interactions energy: -53.706 where: short stacking energy: -25.950 Base-Backbone interact. energy: -1.338 local terms energy: -44.158524 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: 7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -344.333531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.333531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.333531 (E_RNA) where: Base-Base interactions energy: -242.651 where: short stacking energy: -103.121 Base-Backbone interact. energy: -0.855 local terms energy: -100.827486 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -346.032361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.032361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.032361 (E_RNA) where: Base-Base interactions energy: -245.197 where: short stacking energy: -93.883 Base-Backbone interact. energy: -0.552 local terms energy: -100.283167 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -27.293 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: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -342.774065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.774065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.774065 (E_RNA) where: Base-Base interactions energy: -245.187 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.879 local terms energy: -96.708722 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -333.878489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.878489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.878489 (E_RNA) where: Base-Base interactions energy: -234.336 where: short stacking energy: -99.055 Base-Backbone interact. energy: -0.103 local terms energy: -99.439033 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -325.027478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.027478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.027478 (E_RNA) where: Base-Base interactions energy: -223.042 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.050 local terms energy: -101.936413 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -315.945131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.945131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.945131 (E_RNA) where: Base-Base interactions energy: -222.552 where: short stacking energy: -97.128 Base-Backbone interact. energy: 2.306 local terms energy: -95.700003 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -325.520952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.520952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.520952 (E_RNA) where: Base-Base interactions energy: -221.406 where: short stacking energy: -100.536 Base-Backbone interact. energy: -0.588 local terms energy: -103.526928 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -236.810683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.810683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.810683 (E_RNA) where: Base-Base interactions energy: -160.146 where: short stacking energy: -73.126 Base-Backbone interact. energy: -0.048 local terms energy: -76.616890 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -15.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -287.196434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.196434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.196434 (E_RNA) where: Base-Base interactions energy: -205.354 where: short stacking energy: -83.553 Base-Backbone interact. energy: 1.484 local terms energy: -83.326288 where: bonds (distance) C4'-P energy: -12.321 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -4.550 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -105.373599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.373599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.373599 (E_RNA) where: Base-Base interactions energy: -39.907 where: short stacking energy: -29.950 Base-Backbone interact. energy: -0.307 local terms energy: -65.159269 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -8.063 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: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -350.172404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.172404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.172404 (E_RNA) where: Base-Base interactions energy: -243.740 where: short stacking energy: -107.304 Base-Backbone interact. energy: -1.361 local terms energy: -105.071377 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -30.338 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: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -348.094068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.094068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.094068 (E_RNA) where: Base-Base interactions energy: -237.166 where: short stacking energy: -102.343 Base-Backbone interact. energy: -1.237 local terms energy: -109.691777 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -30.348 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -332.712004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.712004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.712004 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -101.942 Base-Backbone interact. energy: -0.173 local terms energy: -99.160606 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -28.581 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: 316 Temperature: 1.050000 Total energy: -323.150288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.150288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.150288 (E_RNA) where: Base-Base interactions energy: -228.384 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.241 local terms energy: -94.525364 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -316.562187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.562187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.562187 (E_RNA) where: Base-Base interactions energy: -230.448 where: short stacking energy: -87.657 Base-Backbone interact. energy: 1.071 local terms energy: -87.185121 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -22.434 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -321.956474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.956474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.956474 (E_RNA) where: Base-Base interactions energy: -230.370 where: short stacking energy: -98.541 Base-Backbone interact. energy: -0.448 local terms energy: -91.138029 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -306.872899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.872899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.872899 (E_RNA) where: Base-Base interactions energy: -216.458 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.130 local terms energy: -90.285304 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -268.077030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.077030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.077030 (E_RNA) where: Base-Base interactions energy: -181.773 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.254 local terms energy: -86.050416 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -308.087745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.087745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.087745 (E_RNA) where: Base-Base interactions energy: -217.942 where: short stacking energy: -93.852 Base-Backbone interact. energy: 0.267 local terms energy: -90.412646 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -25.013 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: 316 Temperature: 1.350000 Total energy: -130.108684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.108684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.108684 (E_RNA) where: Base-Base interactions energy: -54.216 where: short stacking energy: -43.835 Base-Backbone interact. energy: -0.037 local terms energy: -75.855448 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -345.324558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.324558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324558 (E_RNA) where: Base-Base interactions energy: -241.870 where: short stacking energy: -102.464 Base-Backbone interact. energy: -0.025 local terms energy: -103.429060 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -28.752 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -339.471529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.471529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.471529 (E_RNA) where: Base-Base interactions energy: -230.825 where: short stacking energy: -97.175 Base-Backbone interact. energy: -0.374 local terms energy: -108.272590 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -27.821 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: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -328.023104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.023104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.023104 (E_RNA) where: Base-Base interactions energy: -236.952 where: short stacking energy: -91.144 Base-Backbone interact. energy: -0.086 local terms energy: -90.985994 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -20.374 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: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -322.594395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.594395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.594395 (E_RNA) where: Base-Base interactions energy: -223.906 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.005 local terms energy: -98.683176 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -25.525 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: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -322.385009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.385009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.385009 (E_RNA) where: Base-Base interactions energy: -224.853 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.047 local terms energy: -97.484847 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -28.002 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: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -324.639322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.639322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.639322 (E_RNA) where: Base-Base interactions energy: -228.516 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.258 local terms energy: -95.866022 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -28.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -314.152342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.152342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.152342 (E_RNA) where: Base-Base interactions energy: -216.214 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.087 local terms energy: -97.851633 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -14.362 tors. eta vs tors. theta energy: -27.827 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: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -300.460290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.460290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.460290 (E_RNA) where: Base-Base interactions energy: -214.749 where: short stacking energy: -81.651 Base-Backbone interact. energy: -0.564 local terms energy: -85.146660 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -21.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -288.998873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.998873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998873 (E_RNA) where: Base-Base interactions energy: -206.928 where: short stacking energy: -86.990 Base-Backbone interact. energy: -0.810 local terms energy: -81.260463 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -20.732 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: 3 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -93.235842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.235842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.235842 (E_RNA) where: Base-Base interactions energy: -40.947 where: short stacking energy: -34.108 Base-Backbone interact. energy: 2.322 local terms energy: -54.610525 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -4.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -342.148456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.148456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.148456 (E_RNA) where: Base-Base interactions energy: -238.864 where: short stacking energy: -101.409 Base-Backbone interact. energy: -0.167 local terms energy: -103.118291 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -28.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -346.792297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.792297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.792297 (E_RNA) where: Base-Base interactions energy: -241.968 where: short stacking energy: -95.712 Base-Backbone interact. energy: -0.514 local terms energy: -104.310449 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -28.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -343.260163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.260163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.260163 (E_RNA) where: Base-Base interactions energy: -238.492 where: short stacking energy: -103.968 Base-Backbone interact. energy: -0.047 local terms energy: -104.720596 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -321.361599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.361599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.361599 (E_RNA) where: Base-Base interactions energy: -227.747 where: short stacking energy: -93.405 Base-Backbone interact. energy: -0.042 local terms energy: -93.572219 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -22.281 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -330.267643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.267643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.267643 (E_RNA) where: Base-Base interactions energy: -228.407 where: short stacking energy: -98.922 Base-Backbone interact. energy: -0.007 local terms energy: -101.853763 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -317.641290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.641290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.641290 (E_RNA) where: Base-Base interactions energy: -232.943 where: short stacking energy: -96.453 Base-Backbone interact. energy: -0.643 local terms energy: -84.055180 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -320.671435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.671435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.671435 (E_RNA) where: Base-Base interactions energy: -233.624 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.102 local terms energy: -86.945445 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -11.930 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -29.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -305.369588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.369588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.369588 (E_RNA) where: Base-Base interactions energy: -231.210 where: short stacking energy: -89.952 Base-Backbone interact. energy: -0.169 local terms energy: -73.990327 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -6.303 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -296.252281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.252281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.252281 (E_RNA) where: Base-Base interactions energy: -209.193 where: short stacking energy: -85.396 Base-Backbone interact. energy: -0.152 local terms energy: -86.907191 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -12.582 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -106.719971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.719971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.719971 (E_RNA) where: Base-Base interactions energy: -64.893 where: short stacking energy: -30.121 Base-Backbone interact. energy: -0.816 local terms energy: -41.010924 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -3.790 flat angles P-C4'-P energy: -7.158 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: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -354.227397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.227397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.227397 (E_RNA) where: Base-Base interactions energy: -241.184 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.001 local terms energy: -113.041959 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -343.744740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.744740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.744740 (E_RNA) where: Base-Base interactions energy: -239.213 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.001 local terms energy: -104.530765 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -332.887612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.887612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.887612 (E_RNA) where: Base-Base interactions energy: -233.700 where: short stacking energy: -102.005 Base-Backbone interact. energy: -0.076 local terms energy: -99.111767 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -30.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -327.881217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.881217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.881217 (E_RNA) where: Base-Base interactions energy: -235.865 where: short stacking energy: -96.288 Base-Backbone interact. energy: -0.095 local terms energy: -91.921636 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -7.371 tors. eta vs tors. theta energy: -27.792 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -332.397702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.397702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.397702 (E_RNA) where: Base-Base interactions energy: -237.209 where: short stacking energy: -93.996 Base-Backbone interact. energy: -0.126 local terms energy: -95.062284 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -325.096508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.096508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.096508 (E_RNA) where: Base-Base interactions energy: -230.331 where: short stacking energy: -95.371 Base-Backbone interact. energy: 1.297 local terms energy: -96.062649 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -303.666851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666851 (E_RNA) where: Base-Base interactions energy: -218.240 where: short stacking energy: -87.030 Base-Backbone interact. energy: -0.144 local terms energy: -85.282412 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -20.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -317.698294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.698294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.698294 (E_RNA) where: Base-Base interactions energy: -224.087 where: short stacking energy: -97.338 Base-Backbone interact. energy: -0.879 local terms energy: -92.732044 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -26.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -282.732776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.732776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.732776 (E_RNA) where: Base-Base interactions energy: -203.634 where: short stacking energy: -84.844 Base-Backbone interact. energy: -0.113 local terms energy: -78.985371 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -105.095123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.095123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.095123 (E_RNA) where: Base-Base interactions energy: -57.809 where: short stacking energy: -34.678 Base-Backbone interact. energy: -0.430 local terms energy: -46.856219 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -10.184 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -10.019 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -346.903449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.903449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.903449 (E_RNA) where: Base-Base interactions energy: -240.289 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.293 local terms energy: -106.321667 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -30.535 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: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -350.939167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.939167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.939167 (E_RNA) where: Base-Base interactions energy: -246.574 where: short stacking energy: -105.211 Base-Backbone interact. energy: -0.004 local terms energy: -104.360752 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -337.388026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.388026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.388026 (E_RNA) where: Base-Base interactions energy: -227.636 where: short stacking energy: -96.929 Base-Backbone interact. energy: -0.012 local terms energy: -109.739617 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -326.710653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.710653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.710653 (E_RNA) where: Base-Base interactions energy: -232.296 where: short stacking energy: -93.359 Base-Backbone interact. energy: 0.505 local terms energy: -94.919585 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -23.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -332.922857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.922857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.922857 (E_RNA) where: Base-Base interactions energy: -239.510 where: short stacking energy: -94.726 Base-Backbone interact. energy: -0.374 local terms energy: -93.038645 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -28.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -313.973924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.973924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.973924 (E_RNA) where: Base-Base interactions energy: -223.306 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.050 local terms energy: -90.617981 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -24.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -312.481656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.481656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.481656 (E_RNA) where: Base-Base interactions energy: -218.072 where: short stacking energy: -87.177 Base-Backbone interact. energy: -0.378 local terms energy: -94.031221 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -308.037345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.037345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.037345 (E_RNA) where: Base-Base interactions energy: -213.103 where: short stacking energy: -88.073 Base-Backbone interact. energy: -0.043 local terms energy: -94.891605 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -22.140 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -294.420356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.420356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.420356 (E_RNA) where: Base-Base interactions energy: -207.660 where: short stacking energy: -89.309 Base-Backbone interact. energy: -0.195 local terms energy: -86.565074 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -99.161419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.161419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.161419 (E_RNA) where: Base-Base interactions energy: -47.338 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.211 local terms energy: -51.612420 where: bonds (distance) C4'-P energy: -10.504 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -4.669 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -346.753115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.753115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.753115 (E_RNA) where: Base-Base interactions energy: -244.326 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.001 local terms energy: -102.426551 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -333.122166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.122166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.122166 (E_RNA) where: Base-Base interactions energy: -230.506 where: short stacking energy: -96.706 Base-Backbone interact. energy: -0.042 local terms energy: -102.574757 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -339.640004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.640004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.640004 (E_RNA) where: Base-Base interactions energy: -235.504 where: short stacking energy: -100.505 Base-Backbone interact. energy: -0.007 local terms energy: -104.128861 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -331.800716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.800716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.800716 (E_RNA) where: Base-Base interactions energy: -230.879 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.040 local terms energy: -100.881831 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -336.916833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.916833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.916833 (E_RNA) where: Base-Base interactions energy: -234.396 where: short stacking energy: -95.613 Base-Backbone interact. energy: -0.345 local terms energy: -102.175324 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -321.160985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.160985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.160985 (E_RNA) where: Base-Base interactions energy: -234.781 where: short stacking energy: -97.187 Base-Backbone interact. energy: -0.072 local terms energy: -86.308144 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -310.596297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.596297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.596297 (E_RNA) where: Base-Base interactions energy: -224.946 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.931 local terms energy: -84.719674 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -20.064 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: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -310.184355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.184355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.184355 (E_RNA) where: Base-Base interactions energy: -218.154 where: short stacking energy: -93.138 Base-Backbone interact. energy: -0.143 local terms energy: -91.887403 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -24.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -280.582916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.582916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.582916 (E_RNA) where: Base-Base interactions energy: -199.612 where: short stacking energy: -89.843 Base-Backbone interact. energy: -0.006 local terms energy: -80.964624 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -24.255 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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -95.999672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.999672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.999672 (E_RNA) where: Base-Base interactions energy: -32.018 where: short stacking energy: -30.405 Base-Backbone interact. energy: -0.027 local terms energy: -63.954999 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -5.677 tors. eta vs tors. theta energy: -0.450 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -350.169224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.169224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.169224 (E_RNA) where: Base-Base interactions energy: -242.493 where: short stacking energy: -109.003 Base-Backbone interact. energy: -1.320 local terms energy: -106.356071 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -31.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -340.618792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.618792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.618792 (E_RNA) where: Base-Base interactions energy: -234.424 where: short stacking energy: -102.949 Base-Backbone interact. energy: -0.004 local terms energy: -106.190962 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -336.686854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.686854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.686854 (E_RNA) where: Base-Base interactions energy: -242.971 where: short stacking energy: -98.719 Base-Backbone interact. energy: 0.611 local terms energy: -94.326859 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -23.570 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: 6 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -332.544387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.544387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.544387 (E_RNA) where: Base-Base interactions energy: -236.045 where: short stacking energy: -107.246 Base-Backbone interact. energy: -0.003 local terms energy: -96.496593 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -319.393542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.393542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.393542 (E_RNA) where: Base-Base interactions energy: -221.152 where: short stacking energy: -97.334 Base-Backbone interact. energy: -0.021 local terms energy: -98.220175 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -319.394304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.394304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.394304 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -90.669 Base-Backbone interact. energy: -0.096 local terms energy: -90.596646 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -26.347 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -305.173305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.173305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.173305 (E_RNA) where: Base-Base interactions energy: -224.390 where: short stacking energy: -89.353 Base-Backbone interact. energy: -0.118 local terms energy: -80.664813 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -320.917207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.917207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.917207 (E_RNA) where: Base-Base interactions energy: -238.404 where: short stacking energy: -89.485 Base-Backbone interact. energy: 1.402 local terms energy: -83.914684 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -290.723290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.723290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.723290 (E_RNA) where: Base-Base interactions energy: -204.748 where: short stacking energy: -83.579 Base-Backbone interact. energy: -0.326 local terms energy: -85.649198 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -12.192 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -24.224 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: 3 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -90.910429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.910429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.910429 (E_RNA) where: Base-Base interactions energy: -30.214 where: short stacking energy: -25.192 Base-Backbone interact. energy: -1.511 local terms energy: -59.186387 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: 6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -349.335560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.335560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.335560 (E_RNA) where: Base-Base interactions energy: -243.196 where: short stacking energy: -106.108 Base-Backbone interact. energy: -0.253 local terms energy: -105.886460 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -345.625833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.625833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.625833 (E_RNA) where: Base-Base interactions energy: -240.432 where: short stacking energy: -104.592 Base-Backbone interact. energy: -0.001 local terms energy: -105.193550 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -31.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -340.769635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.769635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.769635 (E_RNA) where: Base-Base interactions energy: -237.541 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.015 local terms energy: -103.213556 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -329.203081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.203081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.203081 (E_RNA) where: Base-Base interactions energy: -227.649 where: short stacking energy: -99.706 Base-Backbone interact. energy: 1.478 local terms energy: -103.032341 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -322.108694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.108694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.108694 (E_RNA) where: Base-Base interactions energy: -224.107 where: short stacking energy: -97.027 Base-Backbone interact. energy: -0.702 local terms energy: -97.299833 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -25.947 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: 5 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -322.813018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.813018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.813018 (E_RNA) where: Base-Base interactions energy: -234.437 where: short stacking energy: -84.312 Base-Backbone interact. energy: -0.705 local terms energy: -87.671230 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -19.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -316.360490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.360490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.360490 (E_RNA) where: Base-Base interactions energy: -224.856 where: short stacking energy: -88.727 Base-Backbone interact. energy: -0.118 local terms energy: -91.386158 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -299.257992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.257992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.257992 (E_RNA) where: Base-Base interactions energy: -219.424 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.231 local terms energy: -79.603599 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -291.374978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.374978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.374978 (E_RNA) where: Base-Base interactions energy: -207.383 where: short stacking energy: -88.755 Base-Backbone interact. energy: 1.138 local terms energy: -85.129244 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -9.201 flat angles C4'-P-C4' energy: -22.416 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -105.373344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.373344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.373344 (E_RNA) where: Base-Base interactions energy: -47.610 where: short stacking energy: -43.341 Base-Backbone interact. energy: -0.227 local terms energy: -57.536466 where: bonds (distance) C4'-P energy: -8.273 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -11.323 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: -12.343 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: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -340.927587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.927587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.927587 (E_RNA) where: Base-Base interactions energy: -237.699 where: short stacking energy: -99.368 Base-Backbone interact. energy: -0.595 local terms energy: -102.633770 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -344.901678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.901678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.901678 (E_RNA) where: Base-Base interactions energy: -244.084 where: short stacking energy: -107.867 Base-Backbone interact. energy: -0.876 local terms energy: -99.941537 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -29.797 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: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -338.882377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.882377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.882377 (E_RNA) where: Base-Base interactions energy: -237.055 where: short stacking energy: -103.889 Base-Backbone interact. energy: -0.003 local terms energy: -101.824002 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -29.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -339.984256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.984256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.984256 (E_RNA) where: Base-Base interactions energy: -244.202 where: short stacking energy: -95.013 Base-Backbone interact. energy: -0.044 local terms energy: -95.738342 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -319.098360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.098360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.098360 (E_RNA) where: Base-Base interactions energy: -223.943 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.009 local terms energy: -95.145879 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -25.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -305.872760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.872760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.872760 (E_RNA) where: Base-Base interactions energy: -216.988 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.233 local terms energy: -88.651385 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -22.691 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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -309.196859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196859 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -94.101 Base-Backbone interact. energy: -0.856 local terms energy: -87.638809 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -24.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -309.616478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.616478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.616478 (E_RNA) where: Base-Base interactions energy: -217.118 where: short stacking energy: -90.859 Base-Backbone interact. energy: 0.437 local terms energy: -92.936287 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -302.709471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.709471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.709471 (E_RNA) where: Base-Base interactions energy: -223.769 where: short stacking energy: -91.511 Base-Backbone interact. energy: -0.158 local terms energy: -78.782062 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -8.382 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -25.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -123.715334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.715334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.715334 (E_RNA) where: Base-Base interactions energy: -61.648 where: short stacking energy: -37.987 Base-Backbone interact. energy: -0.115 local terms energy: -61.952086 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -11.014 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -344.922048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.922048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.922048 (E_RNA) where: Base-Base interactions energy: -243.327 where: short stacking energy: -104.579 Base-Backbone interact. energy: -0.867 local terms energy: -100.728898 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.437 tors. eta vs tors. theta energy: -28.394 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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -340.485792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.485792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.485792 (E_RNA) where: Base-Base interactions energy: -238.284 where: short stacking energy: -106.562 Base-Backbone interact. energy: -0.390 local terms energy: -101.811227 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -339.770643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.770643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.770643 (E_RNA) where: Base-Base interactions energy: -237.069 where: short stacking energy: -104.007 Base-Backbone interact. energy: -0.011 local terms energy: -102.690655 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -30.496 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -326.208196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.208196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.208196 (E_RNA) where: Base-Base interactions energy: -224.979 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.227 local terms energy: -101.002708 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -331.381786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.381786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.381786 (E_RNA) where: Base-Base interactions energy: -231.370 where: short stacking energy: -93.178 Base-Backbone interact. energy: -0.469 local terms energy: -99.542487 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -309.206886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.206886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.206886 (E_RNA) where: Base-Base interactions energy: -227.261 where: short stacking energy: -89.384 Base-Backbone interact. energy: -0.122 local terms energy: -81.823655 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -17.503 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -318.543528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.543528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.543528 (E_RNA) where: Base-Base interactions energy: -229.375 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.064 local terms energy: -89.104907 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -297.353741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.353741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.353741 (E_RNA) where: Base-Base interactions energy: -204.292 where: short stacking energy: -76.300 Base-Backbone interact. energy: -1.046 local terms energy: -92.015711 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -15.936 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -252.974665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.974665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.974665 (E_RNA) where: Base-Base interactions energy: -189.537 where: short stacking energy: -65.027 Base-Backbone interact. energy: -0.549 local terms energy: -62.889362 where: bonds (distance) C4'-P energy: -9.813 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -13.187 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: 10, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -102.097862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.097862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.097862 (E_RNA) where: Base-Base interactions energy: -38.754 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.770 local terms energy: -62.573683 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -13.067 flat angles P-C4'-P energy: -8.185 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: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -353.672991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.672991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.672991 (E_RNA) where: Base-Base interactions energy: -243.144 where: short stacking energy: -103.095 Base-Backbone interact. energy: -0.042 local terms energy: -110.487029 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -29.035 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: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -342.868190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.868190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.868190 (E_RNA) where: Base-Base interactions energy: -238.155 where: short stacking energy: -104.544 Base-Backbone interact. energy: -0.044 local terms energy: -104.669399 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -337.860589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.860589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.860589 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -104.220 Base-Backbone interact. energy: -0.039 local terms energy: -110.343917 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -321.485490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.485490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.485490 (E_RNA) where: Base-Base interactions energy: -229.669 where: short stacking energy: -100.897 Base-Backbone interact. energy: 0.074 local terms energy: -91.890667 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -23.160 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -319.147204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.147204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.147204 (E_RNA) where: Base-Base interactions energy: -234.145 where: short stacking energy: -83.785 Base-Backbone interact. energy: -0.129 local terms energy: -84.873185 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -326.514651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.514651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.514651 (E_RNA) where: Base-Base interactions energy: -230.531 where: short stacking energy: -100.946 Base-Backbone interact. energy: -0.011 local terms energy: -95.972238 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -29.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -316.546113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.546113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.546113 (E_RNA) where: Base-Base interactions energy: -231.089 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.424 local terms energy: -85.033260 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -22.487 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: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -310.920107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.920107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.920107 (E_RNA) where: Base-Base interactions energy: -219.000 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.727 local terms energy: -91.192786 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -287.060485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.060485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.060485 (E_RNA) where: Base-Base interactions energy: -209.864 where: short stacking energy: -74.262 Base-Backbone interact. energy: -0.214 local terms energy: -76.981968 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -110.424390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.424390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.424390 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -40.018 Base-Backbone interact. energy: -0.564 local terms energy: -65.538467 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -9.794 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: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -352.299295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.299295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.299295 (E_RNA) where: Base-Base interactions energy: -240.654 where: short stacking energy: -105.627 Base-Backbone interact. energy: -0.001 local terms energy: -111.643983 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.878 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -30.867 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: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -342.692667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.692667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.692667 (E_RNA) where: Base-Base interactions energy: -245.425 where: short stacking energy: -107.148 Base-Backbone interact. energy: -0.156 local terms energy: -97.111654 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -31.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -338.067806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.067806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.067806 (E_RNA) where: Base-Base interactions energy: -230.981 where: short stacking energy: -106.861 Base-Backbone interact. energy: -0.004 local terms energy: -107.082831 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -29.735 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: 327 Temperature: 1.050000 Total energy: -326.976776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.976776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.976776 (E_RNA) where: Base-Base interactions energy: -226.264 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.004 local terms energy: -100.709649 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -306.799101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.799101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.799101 (E_RNA) where: Base-Base interactions energy: -214.142 where: short stacking energy: -91.011 Base-Backbone interact. energy: -0.145 local terms energy: -92.512235 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -306.551372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.551372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.551372 (E_RNA) where: Base-Base interactions energy: -227.019 where: short stacking energy: -87.178 Base-Backbone interact. energy: -0.135 local terms energy: -79.397516 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -21.733 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -318.173406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173406 (E_RNA) where: Base-Base interactions energy: -230.937 where: short stacking energy: -92.092 Base-Backbone interact. energy: 1.601 local terms energy: -88.836881 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -293.586857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.586857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.586857 (E_RNA) where: Base-Base interactions energy: -211.224 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.932 local terms energy: -81.431469 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -11.125 tors. eta vs tors. theta energy: -19.777 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: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -276.183118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.183118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.183118 (E_RNA) where: Base-Base interactions energy: -189.219 where: short stacking energy: -72.102 Base-Backbone interact. energy: -0.118 local terms energy: -86.846623 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -18.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -100.387431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.387431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.387431 (E_RNA) where: Base-Base interactions energy: -36.865 where: short stacking energy: -27.909 Base-Backbone interact. energy: -0.170 local terms energy: -63.352535 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: 0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -351.105920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.105920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.105920 (E_RNA) where: Base-Base interactions energy: -241.501 where: short stacking energy: -111.556 Base-Backbone interact. energy: -0.731 local terms energy: -108.873515 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -30.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -338.062823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.062823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.062823 (E_RNA) where: Base-Base interactions energy: -235.622 where: short stacking energy: -98.428 Base-Backbone interact. energy: -0.003 local terms energy: -102.436840 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -327.531420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.531420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.531420 (E_RNA) where: Base-Base interactions energy: -223.315 where: short stacking energy: -97.795 Base-Backbone interact. energy: -0.002 local terms energy: -104.214493 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -29.015 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: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -330.440514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.440514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.440514 (E_RNA) where: Base-Base interactions energy: -231.725 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.157 local terms energy: -98.558323 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -18.086 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -310.645981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.645981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.645981 (E_RNA) where: Base-Base interactions energy: -218.319 where: short stacking energy: -91.728 Base-Backbone interact. energy: -0.129 local terms energy: -92.197734 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -327.719844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.719844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.719844 (E_RNA) where: Base-Base interactions energy: -231.666 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.287 local terms energy: -95.767030 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -24.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -315.143924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.143924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.143924 (E_RNA) where: Base-Base interactions energy: -224.589 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.002 local terms energy: -90.553804 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -303.887176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.887176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.887176 (E_RNA) where: Base-Base interactions energy: -213.324 where: short stacking energy: -78.153 Base-Backbone interact. energy: -0.178 local terms energy: -90.385637 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -315.641349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.641349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.641349 (E_RNA) where: Base-Base interactions energy: -216.071 where: short stacking energy: -92.752 Base-Backbone interact. energy: -0.223 local terms energy: -99.346952 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -112.641055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.641055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.641055 (E_RNA) where: Base-Base interactions energy: -52.302 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.261 local terms energy: -60.077898 where: bonds (distance) C4'-P energy: -8.603 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -343.142138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.142138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.142138 (E_RNA) where: Base-Base interactions energy: -242.603 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.052 local terms energy: -100.487310 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -30.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -345.903746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.903746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.903746 (E_RNA) where: Base-Base interactions energy: -233.589 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.013 local terms energy: -112.302683 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -29.681 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: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -339.589585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.589585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.589585 (E_RNA) where: Base-Base interactions energy: -239.208 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.001 local terms energy: -100.380824 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -31.034 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: 4, replica: 1 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -332.275601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.275601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.275601 (E_RNA) where: Base-Base interactions energy: -237.309 where: short stacking energy: -100.659 Base-Backbone interact. energy: -0.003 local terms energy: -94.964402 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -27.917 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: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -322.109289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.109289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.109289 (E_RNA) where: Base-Base interactions energy: -224.505 where: short stacking energy: -97.400 Base-Backbone interact. energy: -0.106 local terms energy: -97.498052 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -318.569553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.569553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.569553 (E_RNA) where: Base-Base interactions energy: -224.288 where: short stacking energy: -96.603 Base-Backbone interact. energy: -0.437 local terms energy: -93.844039 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -317.894106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.894106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.894106 (E_RNA) where: Base-Base interactions energy: -231.595 where: short stacking energy: -89.393 Base-Backbone interact. energy: -0.685 local terms energy: -85.614530 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -21.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -301.311453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.311453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.311453 (E_RNA) where: Base-Base interactions energy: -204.108 where: short stacking energy: -80.968 Base-Backbone interact. energy: -0.206 local terms energy: -96.997074 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -275.904420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.904420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.904420 (E_RNA) where: Base-Base interactions energy: -194.102 where: short stacking energy: -81.666 Base-Backbone interact. energy: -0.383 local terms energy: -81.419205 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -22.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -188.790374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.790374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.790374 (E_RNA) where: Base-Base interactions energy: -115.313 where: short stacking energy: -59.466 Base-Backbone interact. energy: -0.282 local terms energy: -73.195853 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -343.817166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.817166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.817166 (E_RNA) where: Base-Base interactions energy: -240.560 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.007 local terms energy: -103.249843 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -348.220724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.220724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.220724 (E_RNA) where: Base-Base interactions energy: -241.786 where: short stacking energy: -111.292 Base-Backbone interact. energy: -0.671 local terms energy: -105.763182 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -338.413185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.413185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.413185 (E_RNA) where: Base-Base interactions energy: -236.336 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.898 local terms energy: -101.179095 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -326.014931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.014931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.014931 (E_RNA) where: Base-Base interactions energy: -230.716 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.001 local terms energy: -95.297699 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.658 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -317.326881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.326881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.326881 (E_RNA) where: Base-Base interactions energy: -224.993 where: short stacking energy: -91.952 Base-Backbone interact. energy: -0.154 local terms energy: -92.179525 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -317.359524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.359524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.359524 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -96.762 Base-Backbone interact. energy: -0.162 local terms energy: -94.965235 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -320.201780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.201780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.201780 (E_RNA) where: Base-Base interactions energy: -235.960 where: short stacking energy: -95.677 Base-Backbone interact. energy: -0.114 local terms energy: -84.127802 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -6.938 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -304.329908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.329908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.329908 (E_RNA) where: Base-Base interactions energy: -222.045 where: short stacking energy: -85.729 Base-Backbone interact. energy: -0.119 local terms energy: -82.166106 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -305.040264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.040264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.040264 (E_RNA) where: Base-Base interactions energy: -211.251 where: short stacking energy: -94.796 Base-Backbone interact. energy: -0.028 local terms energy: -93.761236 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -7.544 tors. eta vs tors. theta energy: -26.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -188.663897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.663897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.663897 (E_RNA) where: Base-Base interactions energy: -116.182 where: short stacking energy: -55.611 Base-Backbone interact. energy: -0.424 local terms energy: -72.058728 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -10.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -347.669386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.669386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.669386 (E_RNA) where: Base-Base interactions energy: -248.029 where: short stacking energy: -110.081 Base-Backbone interact. energy: 1.042 local terms energy: -100.682075 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -28.204 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: 331 Temperature: 0.950000 Total energy: -344.184131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.184131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.184131 (E_RNA) where: Base-Base interactions energy: -237.794 where: short stacking energy: -107.027 Base-Backbone interact. energy: -0.001 local terms energy: -106.389163 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -32.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -338.560580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.560580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.560580 (E_RNA) where: Base-Base interactions energy: -241.792 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.018 local terms energy: -96.750732 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -24.953 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: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -334.160704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.160704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.160704 (E_RNA) where: Base-Base interactions energy: -231.216 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.341 local terms energy: -102.603413 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -27.050 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: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -320.738128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.738128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.738128 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -95.841 Base-Backbone interact. energy: -0.158 local terms energy: -101.163163 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -326.993414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.993414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.993414 (E_RNA) where: Base-Base interactions energy: -235.120 where: short stacking energy: -97.225 Base-Backbone interact. energy: 0.240 local terms energy: -92.113678 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -311.128181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.128181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.128181 (E_RNA) where: Base-Base interactions energy: -217.472 where: short stacking energy: -96.481 Base-Backbone interact. energy: 0.368 local terms energy: -94.024345 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -294.374113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.374113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.374113 (E_RNA) where: Base-Base interactions energy: -204.974 where: short stacking energy: -87.292 Base-Backbone interact. energy: -0.028 local terms energy: -89.371565 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -26.562 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: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -300.489463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.489463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.489463 (E_RNA) where: Base-Base interactions energy: -216.650 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.061 local terms energy: -83.778118 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -21.240 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: 3 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -194.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.320210 (E_RNA) where: Base-Base interactions energy: -120.348 where: short stacking energy: -50.686 Base-Backbone interact. energy: -0.187 local terms energy: -73.784788 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -346.526472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.526472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.526472 (E_RNA) where: Base-Base interactions energy: -242.182 where: short stacking energy: -105.846 Base-Backbone interact. energy: -0.235 local terms energy: -104.109415 where: bonds (distance) C4'-P energy: -15.997 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -344.082379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.082379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.082379 (E_RNA) where: Base-Base interactions energy: -239.776 where: short stacking energy: -104.919 Base-Backbone interact. energy: -0.013 local terms energy: -104.293261 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -338.872964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.872964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.872964 (E_RNA) where: Base-Base interactions energy: -240.623 where: short stacking energy: -93.071 Base-Backbone interact. energy: -0.454 local terms energy: -97.796099 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -27.268 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -333.086905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.086905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.086905 (E_RNA) where: Base-Base interactions energy: -231.659 where: short stacking energy: -101.718 Base-Backbone interact. energy: -0.098 local terms energy: -101.330587 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -28.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -331.236813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.236813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.236813 (E_RNA) where: Base-Base interactions energy: -237.748 where: short stacking energy: -102.951 Base-Backbone interact. energy: -0.839 local terms energy: -92.649015 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -24.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -309.294486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.294486 (E_RNA) where: Base-Base interactions energy: -218.471 where: short stacking energy: -92.921 Base-Backbone interact. energy: -0.007 local terms energy: -90.816429 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -314.560139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.560139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.560139 (E_RNA) where: Base-Base interactions energy: -214.094 where: short stacking energy: -87.235 Base-Backbone interact. energy: -0.009 local terms energy: -100.456816 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -24.647 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: 332 Temperature: 1.250000 Total energy: -295.063770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.063770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.063770 (E_RNA) where: Base-Base interactions energy: -216.786 where: short stacking energy: -83.127 Base-Backbone interact. energy: -0.003 local terms energy: -78.274919 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -276.156418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.156418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.156418 (E_RNA) where: Base-Base interactions energy: -198.622 where: short stacking energy: -76.848 Base-Backbone interact. energy: -0.099 local terms energy: -77.434916 where: bonds (distance) C4'-P energy: -8.657 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -207.830417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.830417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.830417 (E_RNA) where: Base-Base interactions energy: -141.510 where: short stacking energy: -74.563 Base-Backbone interact. energy: -0.984 local terms energy: -65.336512 where: bonds (distance) C4'-P energy: -16.473 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -3.622 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -348.785423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.785423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.785423 (E_RNA) where: Base-Base interactions energy: -243.091 where: short stacking energy: -103.896 Base-Backbone interact. energy: -0.007 local terms energy: -105.687067 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -344.872344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.872344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.872344 (E_RNA) where: Base-Base interactions energy: -248.142 where: short stacking energy: -94.823 Base-Backbone interact. energy: -0.554 local terms energy: -96.176686 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -337.918309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.918309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.918309 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -103.536 Base-Backbone interact. energy: -0.677 local terms energy: -106.088991 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -330.325693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.325693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.325693 (E_RNA) where: Base-Base interactions energy: -227.863 where: short stacking energy: -86.828 Base-Backbone interact. energy: -0.318 local terms energy: -102.144851 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -321.044925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.044925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.044925 (E_RNA) where: Base-Base interactions energy: -222.310 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.088 local terms energy: -98.646401 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -21.616 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: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -324.986600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.986600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.986600 (E_RNA) where: Base-Base interactions energy: -219.272 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.250 local terms energy: -105.464053 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -28.266 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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -310.142406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.142406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.142406 (E_RNA) where: Base-Base interactions energy: -224.088 where: short stacking energy: -92.173 Base-Backbone interact. energy: -0.201 local terms energy: -85.854112 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -23.958 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: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -321.516835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.516835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.516835 (E_RNA) where: Base-Base interactions energy: -227.937 where: short stacking energy: -92.016 Base-Backbone interact. energy: 0.742 local terms energy: -94.322357 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -23.860 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: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -313.131784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.131784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.131784 (E_RNA) where: Base-Base interactions energy: -223.257 where: short stacking energy: -98.591 Base-Backbone interact. energy: 2.280 local terms energy: -92.155129 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -24.098 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: 10, replica: 3 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -214.232939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.232939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.232939 (E_RNA) where: Base-Base interactions energy: -142.634 where: short stacking energy: -71.960 Base-Backbone interact. energy: -0.074 local terms energy: -71.524339 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -17.070 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: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -349.487283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.487283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.487283 (E_RNA) where: Base-Base interactions energy: -245.921 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.167 local terms energy: -103.399455 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -29.922 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: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -347.348770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.348770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.348770 (E_RNA) where: Base-Base interactions energy: -243.028 where: short stacking energy: -109.116 Base-Backbone interact. energy: -0.513 local terms energy: -103.807773 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -331.410851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.410851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.410851 (E_RNA) where: Base-Base interactions energy: -234.952 where: short stacking energy: -94.870 Base-Backbone interact. energy: -0.044 local terms energy: -96.414931 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -334.102634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.102634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.102634 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -100.274 Base-Backbone interact. energy: -0.065 local terms energy: -105.741619 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -26.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -327.495578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.495578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.495578 (E_RNA) where: Base-Base interactions energy: -233.303 where: short stacking energy: -98.508 Base-Backbone interact. energy: -0.549 local terms energy: -93.643467 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -310.103014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.103014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.103014 (E_RNA) where: Base-Base interactions energy: -217.231 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.004 local terms energy: -92.868283 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -327.914167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.914167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.914167 (E_RNA) where: Base-Base interactions energy: -229.399 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.708 local terms energy: -97.807301 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -317.288595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.288595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.288595 (E_RNA) where: Base-Base interactions energy: -211.320 where: short stacking energy: -94.364 Base-Backbone interact. energy: -0.777 local terms energy: -105.192539 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -255.106604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.106604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.106604 (E_RNA) where: Base-Base interactions energy: -173.040 where: short stacking energy: -65.558 Base-Backbone interact. energy: -0.677 local terms energy: -81.389759 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -201.999620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.999620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.999620 (E_RNA) where: Base-Base interactions energy: -134.368 where: short stacking energy: -69.230 Base-Backbone interact. energy: -0.378 local terms energy: -67.253197 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -16.114 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -15.034 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: 335 Temperature: 0.900000 Total energy: -348.547420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.547420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.547420 (E_RNA) where: Base-Base interactions energy: -237.942 where: short stacking energy: -104.568 Base-Backbone interact. energy: -0.001 local terms energy: -110.605287 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -340.909465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.909465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.909465 (E_RNA) where: Base-Base interactions energy: -232.755 where: short stacking energy: -102.557 Base-Backbone interact. energy: -0.002 local terms energy: -108.152765 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -339.732518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.732518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.732518 (E_RNA) where: Base-Base interactions energy: -243.890 where: short stacking energy: -103.955 Base-Backbone interact. energy: -0.003 local terms energy: -95.839744 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -336.106453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.106453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.106453 (E_RNA) where: Base-Base interactions energy: -242.631 where: short stacking energy: -103.887 Base-Backbone interact. energy: -0.129 local terms energy: -93.346752 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -315.841662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.841662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.841662 (E_RNA) where: Base-Base interactions energy: -211.758 where: short stacking energy: -100.262 Base-Backbone interact. energy: -0.045 local terms energy: -104.038280 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -28.014 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: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -326.458498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.458498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.458498 (E_RNA) where: Base-Base interactions energy: -223.523 where: short stacking energy: -99.088 Base-Backbone interact. energy: -0.018 local terms energy: -102.917932 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -307.964039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.964039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.964039 (E_RNA) where: Base-Base interactions energy: -213.877 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.232 local terms energy: -93.855499 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -27.152 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -264.785357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.785357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.785357 (E_RNA) where: Base-Base interactions energy: -180.061 where: short stacking energy: -74.446 Base-Backbone interact. energy: -0.402 local terms energy: -84.321403 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -12.437 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: 335 Temperature: 1.300000 Total energy: -300.030672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.030672 (E_RNA) where: Base-Base interactions energy: -220.138 where: short stacking energy: -93.835 Base-Backbone interact. energy: -0.007 local terms energy: -79.885984 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -213.878136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.878136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.878136 (E_RNA) where: Base-Base interactions energy: -148.186 where: short stacking energy: -62.768 Base-Backbone interact. energy: -0.024 local terms energy: -65.667854 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -14.452 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -14.878 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: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -354.090325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.090325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.090325 (E_RNA) where: Base-Base interactions energy: -248.232 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.042 local terms energy: -105.816020 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -342.263625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.263625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.263625 (E_RNA) where: Base-Base interactions energy: -234.913 where: short stacking energy: -101.026 Base-Backbone interact. energy: -0.001 local terms energy: -107.349729 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -339.117607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.117607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.117607 (E_RNA) where: Base-Base interactions energy: -237.444 where: short stacking energy: -110.426 Base-Backbone interact. energy: -0.002 local terms energy: -101.671966 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -330.393833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.393833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.393833 (E_RNA) where: Base-Base interactions energy: -236.927 where: short stacking energy: -92.892 Base-Backbone interact. energy: -0.244 local terms energy: -93.223172 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -327.790678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.790678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.790678 (E_RNA) where: Base-Base interactions energy: -228.402 where: short stacking energy: -97.335 Base-Backbone interact. energy: -0.008 local terms energy: -99.380471 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -326.416019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.416019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.416019 (E_RNA) where: Base-Base interactions energy: -241.305 where: short stacking energy: -91.335 Base-Backbone interact. energy: -0.031 local terms energy: -85.080131 where: bonds (distance) C4'-P energy: -13.745 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -26.330 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -315.701454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.701454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.701454 (E_RNA) where: Base-Base interactions energy: -224.953 where: short stacking energy: -95.004 Base-Backbone interact. energy: -0.440 local terms energy: -90.308728 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -24.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -280.637789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.637789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.637789 (E_RNA) where: Base-Base interactions energy: -185.827 where: short stacking energy: -75.403 Base-Backbone interact. energy: -1.101 local terms energy: -93.709500 where: bonds (distance) C4'-P energy: -14.573 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -293.535891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.535891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.535891 (E_RNA) where: Base-Base interactions energy: -210.586 where: short stacking energy: -90.876 Base-Backbone interact. energy: -0.008 local terms energy: -82.942794 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -27.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -190.586040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.586040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.586040 (E_RNA) where: Base-Base interactions energy: -118.797 where: short stacking energy: -54.011 Base-Backbone interact. energy: -1.598 local terms energy: -70.191247 where: bonds (distance) C4'-P energy: -17.082 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -350.867302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.867302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.867302 (E_RNA) where: Base-Base interactions energy: -239.489 where: short stacking energy: -102.973 Base-Backbone interact. energy: -0.000 local terms energy: -111.377628 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -339.095501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.095501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.095501 (E_RNA) where: Base-Base interactions energy: -238.636 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.074 local terms energy: -100.385901 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -26.447 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: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -343.480998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.480998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.480998 (E_RNA) where: Base-Base interactions energy: -242.392 where: short stacking energy: -106.663 Base-Backbone interact. energy: -0.002 local terms energy: -101.087230 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -330.173951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.173951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.173951 (E_RNA) where: Base-Base interactions energy: -228.891 where: short stacking energy: -101.884 Base-Backbone interact. energy: -1.310 local terms energy: -99.972823 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -28.182 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: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -329.358326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.358326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.358326 (E_RNA) where: Base-Base interactions energy: -228.524 where: short stacking energy: -96.778 Base-Backbone interact. energy: -0.351 local terms energy: -100.483459 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -325.996300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.996300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.996300 (E_RNA) where: Base-Base interactions energy: -230.858 where: short stacking energy: -90.806 Base-Backbone interact. energy: -0.132 local terms energy: -95.005691 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -22.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -317.663424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.663424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.663424 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -97.999 Base-Backbone interact. energy: -0.105 local terms energy: -95.610192 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -319.151025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.151025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.151025 (E_RNA) where: Base-Base interactions energy: -228.087 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.118 local terms energy: -90.945681 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -293.378496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.378496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.378496 (E_RNA) where: Base-Base interactions energy: -205.088 where: short stacking energy: -78.959 Base-Backbone interact. energy: 0.295 local terms energy: -88.586052 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -21.658 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: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -175.537465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.537465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.537465 (E_RNA) where: Base-Base interactions energy: -106.423 where: short stacking energy: -40.012 Base-Backbone interact. energy: -1.093 local terms energy: -68.021655 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -5.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -347.394082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.394082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.394082 (E_RNA) where: Base-Base interactions energy: -245.862 where: short stacking energy: -101.755 Base-Backbone interact. energy: -0.314 local terms energy: -101.218131 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -338.405481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.405481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.405481 (E_RNA) where: Base-Base interactions energy: -231.074 where: short stacking energy: -96.915 Base-Backbone interact. energy: -0.015 local terms energy: -107.317057 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -23.146 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -339.458837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.458837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.458837 (E_RNA) where: Base-Base interactions energy: -241.139 where: short stacking energy: -105.555 Base-Backbone interact. energy: -0.142 local terms energy: -98.178211 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -30.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -334.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.020576 (E_RNA) where: Base-Base interactions energy: -225.522 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.233 local terms energy: -108.265340 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -325.887530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.887530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.887530 (E_RNA) where: Base-Base interactions energy: -220.165 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.251 local terms energy: -105.472191 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -29.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -333.884436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.884436 (E_RNA) where: Base-Base interactions energy: -236.415 where: short stacking energy: -106.725 Base-Backbone interact. energy: -0.010 local terms energy: -97.459681 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -316.793812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.793812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.793812 (E_RNA) where: Base-Base interactions energy: -219.688 where: short stacking energy: -94.179 Base-Backbone interact. energy: -0.035 local terms energy: -97.070665 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -311.699676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.699676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.699676 (E_RNA) where: Base-Base interactions energy: -220.328 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.459 local terms energy: -90.913317 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -198.750726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.750726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.750726 (E_RNA) where: Base-Base interactions energy: -126.719 where: short stacking energy: -60.397 Base-Backbone interact. energy: -0.240 local terms energy: -71.790918 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -12.884 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -12.911 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -281.729724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.729724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.729724 (E_RNA) where: Base-Base interactions energy: -206.123 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.295 local terms energy: -75.311240 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -17.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -343.576933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.576933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576933 (E_RNA) where: Base-Base interactions energy: -243.414 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.027 local terms energy: -100.135321 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -30.942 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: 2, replica: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -343.734474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.734474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.734474 (E_RNA) where: Base-Base interactions energy: -238.699 where: short stacking energy: -104.258 Base-Backbone interact. energy: -1.155 local terms energy: -103.880665 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -342.488087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.488087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.488087 (E_RNA) where: Base-Base interactions energy: -237.220 where: short stacking energy: -96.002 Base-Backbone interact. energy: -0.099 local terms energy: -105.168813 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -27.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -323.894583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.894583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.894583 (E_RNA) where: Base-Base interactions energy: -225.208 where: short stacking energy: -98.009 Base-Backbone interact. energy: -0.116 local terms energy: -98.569816 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -321.687995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.687995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.687995 (E_RNA) where: Base-Base interactions energy: -224.502 where: short stacking energy: -86.642 Base-Backbone interact. energy: -0.572 local terms energy: -96.614661 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -317.483773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.483773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.483773 (E_RNA) where: Base-Base interactions energy: -224.140 where: short stacking energy: -97.901 Base-Backbone interact. energy: -0.003 local terms energy: -93.340363 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -29.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -316.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.297503 (E_RNA) where: Base-Base interactions energy: -221.093 where: short stacking energy: -91.100 Base-Backbone interact. energy: -0.438 local terms energy: -94.767064 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -27.637 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: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -299.466658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.466658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.466658 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -79.694 Base-Backbone interact. energy: -0.458 local terms energy: -86.488430 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -22.438 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -201.970169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.970169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.970169 (E_RNA) where: Base-Base interactions energy: -132.321 where: short stacking energy: -61.989 Base-Backbone interact. energy: -1.145 local terms energy: -68.503695 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -7.433 tors. eta vs tors. theta energy: -14.471 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: 339 Temperature: 1.350000 Total energy: -254.672841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.672841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.672841 (E_RNA) where: Base-Base interactions energy: -172.657 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.955 local terms energy: -81.060568 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -14.752 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -347.796343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.796343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.796343 (E_RNA) where: Base-Base interactions energy: -242.235 where: short stacking energy: -104.477 Base-Backbone interact. energy: -0.004 local terms energy: -105.557369 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -342.290137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.290137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.290137 (E_RNA) where: Base-Base interactions energy: -238.506 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.004 local terms energy: -103.779946 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -22.353 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -31.792 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -338.882101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.882101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.882101 (E_RNA) where: Base-Base interactions energy: -239.696 where: short stacking energy: -97.770 Base-Backbone interact. energy: -0.219 local terms energy: -98.967116 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -25.721 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: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -333.507203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.507203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.507203 (E_RNA) where: Base-Base interactions energy: -228.244 where: short stacking energy: -90.749 Base-Backbone interact. energy: -0.112 local terms energy: -105.151191 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -316.117880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.117880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.117880 (E_RNA) where: Base-Base interactions energy: -218.959 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.089 local terms energy: -97.070195 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -28.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -330.235934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.235934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.235934 (E_RNA) where: Base-Base interactions energy: -243.226 where: short stacking energy: -102.056 Base-Backbone interact. energy: -0.241 local terms energy: -86.769188 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -27.746 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -316.856123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.856123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.856123 (E_RNA) where: Base-Base interactions energy: -224.317 where: short stacking energy: -95.054 Base-Backbone interact. energy: -0.197 local terms energy: -92.342102 where: bonds (distance) C4'-P energy: -7.857 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -30.142 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: 340 Temperature: 1.250000 Total energy: -307.298335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.298335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.298335 (E_RNA) where: Base-Base interactions energy: -216.138 where: short stacking energy: -94.104 Base-Backbone interact. energy: -0.661 local terms energy: -90.499317 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -27.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -280.885534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.885534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.885534 (E_RNA) where: Base-Base interactions energy: -203.689 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.221 local terms energy: -76.975198 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -16.764 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: 3 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -180.968727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.968727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.968727 (E_RNA) where: Base-Base interactions energy: -116.536 where: short stacking energy: -48.202 Base-Backbone interact. energy: -0.278 local terms energy: -64.155042 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -348.985776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.985776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.985776 (E_RNA) where: Base-Base interactions energy: -242.645 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.019 local terms energy: -106.321640 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -331.808367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.808367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.808367 (E_RNA) where: Base-Base interactions energy: -228.435 where: short stacking energy: -91.677 Base-Backbone interact. energy: -0.001 local terms energy: -103.372692 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -29.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -346.060493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.060493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.060493 (E_RNA) where: Base-Base interactions energy: -244.934 where: short stacking energy: -101.297 Base-Backbone interact. energy: -0.131 local terms energy: -100.995511 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -24.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -336.563830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.563830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.563830 (E_RNA) where: Base-Base interactions energy: -238.139 where: short stacking energy: -94.437 Base-Backbone interact. energy: -0.023 local terms energy: -98.401898 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -24.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -324.551339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.551339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.551339 (E_RNA) where: Base-Base interactions energy: -227.548 where: short stacking energy: -99.383 Base-Backbone interact. energy: -0.270 local terms energy: -96.732659 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -305.730651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.730651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.730651 (E_RNA) where: Base-Base interactions energy: -215.808 where: short stacking energy: -92.370 Base-Backbone interact. energy: -0.108 local terms energy: -89.814411 where: bonds (distance) C4'-P energy: -13.221 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -316.629106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.629106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.629106 (E_RNA) where: Base-Base interactions energy: -215.900 where: short stacking energy: -91.162 Base-Backbone interact. energy: -0.060 local terms energy: -100.669665 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -25.923 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: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -303.474445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.474445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.474445 (E_RNA) where: Base-Base interactions energy: -216.795 where: short stacking energy: -83.950 Base-Backbone interact. energy: -2.383 local terms energy: -84.296483 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -14.404 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -23.037 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: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -288.803200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.803200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.803200 (E_RNA) where: Base-Base interactions energy: -202.427 where: short stacking energy: -90.972 Base-Backbone interact. energy: -0.075 local terms energy: -86.300519 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -9.717 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -191.495665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.495665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.495665 (E_RNA) where: Base-Base interactions energy: -106.718 where: short stacking energy: -51.996 Base-Backbone interact. energy: -0.401 local terms energy: -84.376787 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -344.960294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.960294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.960294 (E_RNA) where: Base-Base interactions energy: -231.292 where: short stacking energy: -105.597 Base-Backbone interact. energy: -0.031 local terms energy: -113.637299 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -31.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -346.265124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.265124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.265124 (E_RNA) where: Base-Base interactions energy: -234.235 where: short stacking energy: -101.215 Base-Backbone interact. energy: -0.004 local terms energy: -112.026204 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -31.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -336.446644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.446644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.446644 (E_RNA) where: Base-Base interactions energy: -240.839 where: short stacking energy: -96.431 Base-Backbone interact. energy: -0.918 local terms energy: -94.688929 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -335.836450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.836450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.836450 (E_RNA) where: Base-Base interactions energy: -228.186 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.329 local terms energy: -107.321278 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -318.320011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.320011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.320011 (E_RNA) where: Base-Base interactions energy: -223.327 where: short stacking energy: -97.531 Base-Backbone interact. energy: -2.421 local terms energy: -92.572238 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -313.847492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.847492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.847492 (E_RNA) where: Base-Base interactions energy: -222.468 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.006 local terms energy: -91.374088 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -26.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -327.443542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.443542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.443542 (E_RNA) where: Base-Base interactions energy: -234.382 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.494 local terms energy: -92.568219 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -23.403 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -308.705714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.705714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.705714 (E_RNA) where: Base-Base interactions energy: -213.865 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.596 local terms energy: -94.245627 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -11.669 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -301.232088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.232088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.232088 (E_RNA) where: Base-Base interactions energy: -211.395 where: short stacking energy: -90.726 Base-Backbone interact. energy: 0.813 local terms energy: -90.650122 where: bonds (distance) C4'-P energy: -14.117 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -200.534955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.534955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.534955 (E_RNA) where: Base-Base interactions energy: -131.852 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.108 local terms energy: -68.575220 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -13.255 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: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -351.242485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.242485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.242485 (E_RNA) where: Base-Base interactions energy: -237.039 where: short stacking energy: -101.256 Base-Backbone interact. energy: -0.771 local terms energy: -113.432922 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -27.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -339.620721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.620721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.620721 (E_RNA) where: Base-Base interactions energy: -234.639 where: short stacking energy: -105.499 Base-Backbone interact. energy: -0.011 local terms energy: -104.970390 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -30.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -341.622016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.622016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.622016 (E_RNA) where: Base-Base interactions energy: -238.464 where: short stacking energy: -108.379 Base-Backbone interact. energy: -0.101 local terms energy: -103.057314 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -29.685 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -336.566558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.566558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.566558 (E_RNA) where: Base-Base interactions energy: -228.136 where: short stacking energy: -95.773 Base-Backbone interact. energy: -0.239 local terms energy: -108.191760 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -29.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -320.906552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.906552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.906552 (E_RNA) where: Base-Base interactions energy: -222.977 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.011 local terms energy: -97.918463 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -28.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -327.747879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.747879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.747879 (E_RNA) where: Base-Base interactions energy: -228.779 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.050 local terms energy: -98.918747 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -313.042195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.042195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.042195 (E_RNA) where: Base-Base interactions energy: -215.428 where: short stacking energy: -97.331 Base-Backbone interact. energy: -0.001 local terms energy: -97.612854 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -29.994 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: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -294.991218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.991218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.991218 (E_RNA) where: Base-Base interactions energy: -204.389 where: short stacking energy: -81.778 Base-Backbone interact. energy: -1.160 local terms energy: -89.441285 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -25.208 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -266.173338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.173338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.173338 (E_RNA) where: Base-Base interactions energy: -183.239 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.180 local terms energy: -82.754239 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -193.966695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.966695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.966695 (E_RNA) where: Base-Base interactions energy: -128.886 where: short stacking energy: -65.475 Base-Backbone interact. energy: -1.231 local terms energy: -63.850436 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -348.256144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.256144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.256144 (E_RNA) where: Base-Base interactions energy: -237.868 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.023 local terms energy: -110.364977 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.929 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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -345.240391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.240391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.240391 (E_RNA) where: Base-Base interactions energy: -243.441 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.805 local terms energy: -100.994600 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -25.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -338.388934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.388934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.388934 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -100.160 Base-Backbone interact. energy: 0.589 local terms energy: -107.921202 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -327.341972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.341972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.341972 (E_RNA) where: Base-Base interactions energy: -229.363 where: short stacking energy: -98.225 Base-Backbone interact. energy: -0.767 local terms energy: -97.211747 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -29.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -323.641219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.641219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.641219 (E_RNA) where: Base-Base interactions energy: -222.956 where: short stacking energy: -99.635 Base-Backbone interact. energy: -0.854 local terms energy: -99.830991 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -27.660 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -329.193484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.193484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.193484 (E_RNA) where: Base-Base interactions energy: -238.165 where: short stacking energy: -89.018 Base-Backbone interact. energy: -0.513 local terms energy: -90.514837 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -26.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -315.566872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.566872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.566872 (E_RNA) where: Base-Base interactions energy: -222.203 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.029 local terms energy: -93.335197 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -301.101637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.101637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.101637 (E_RNA) where: Base-Base interactions energy: -212.296 where: short stacking energy: -91.266 Base-Backbone interact. energy: -0.034 local terms energy: -88.771704 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -24.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -262.740354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.740354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.740354 (E_RNA) where: Base-Base interactions energy: -187.744 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.261 local terms energy: -74.735556 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -8.775 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -132.279723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.279723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.279723 (E_RNA) where: Base-Base interactions energy: -72.081 where: short stacking energy: -41.224 Base-Backbone interact. energy: 4.921 local terms energy: -65.119203 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -346.457804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.457804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.457804 (E_RNA) where: Base-Base interactions energy: -242.366 where: short stacking energy: -100.650 Base-Backbone interact. energy: -0.588 local terms energy: -103.503508 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -341.477472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.477472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.477472 (E_RNA) where: Base-Base interactions energy: -239.578 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.391 local terms energy: -101.508634 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -26.455 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: 345 Temperature: 1.000000 Total energy: -337.412528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.412528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.412528 (E_RNA) where: Base-Base interactions energy: -248.572 where: short stacking energy: -103.519 Base-Backbone interact. energy: -0.570 local terms energy: -88.270470 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -25.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -332.771699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.771699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.771699 (E_RNA) where: Base-Base interactions energy: -236.133 where: short stacking energy: -98.091 Base-Backbone interact. energy: -0.040 local terms energy: -96.598312 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -327.902717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.902717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.902717 (E_RNA) where: Base-Base interactions energy: -226.014 where: short stacking energy: -99.295 Base-Backbone interact. energy: 0.194 local terms energy: -102.082484 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -317.022305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.022305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.022305 (E_RNA) where: Base-Base interactions energy: -224.180 where: short stacking energy: -87.973 Base-Backbone interact. energy: -0.103 local terms energy: -92.739602 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -27.550 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: 345 Temperature: 1.200000 Total energy: -320.297618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.297618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.297618 (E_RNA) where: Base-Base interactions energy: -228.201 where: short stacking energy: -95.710 Base-Backbone interact. energy: -0.326 local terms energy: -91.771214 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -277.873729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.873729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.873729 (E_RNA) where: Base-Base interactions energy: -200.980 where: short stacking energy: -71.194 Base-Backbone interact. energy: -0.302 local terms energy: -76.591570 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -15.139 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -291.156527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.156527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.156527 (E_RNA) where: Base-Base interactions energy: -208.670 where: short stacking energy: -88.448 Base-Backbone interact. energy: -0.037 local terms energy: -82.448913 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -8.947 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -27.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -103.703916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.703916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.703916 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -19.491 Base-Backbone interact. energy: -0.927 local terms energy: -59.311365 where: bonds (distance) C4'-P energy: -7.838 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.841 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -347.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.004534 (E_RNA) where: Base-Base interactions energy: -239.844 where: short stacking energy: -105.914 Base-Backbone interact. energy: -0.011 local terms energy: -107.149473 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -29.381 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: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -341.593652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.593652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.593652 (E_RNA) where: Base-Base interactions energy: -232.462 where: short stacking energy: -105.469 Base-Backbone interact. energy: -0.014 local terms energy: -109.117206 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -31.477 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -338.579655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.579655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.579655 (E_RNA) where: Base-Base interactions energy: -236.387 where: short stacking energy: -96.016 Base-Backbone interact. energy: -0.263 local terms energy: -101.929274 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -332.786921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.786921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.786921 (E_RNA) where: Base-Base interactions energy: -233.336 where: short stacking energy: -102.623 Base-Backbone interact. energy: -0.335 local terms energy: -99.116176 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -333.638798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.638798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.638798 (E_RNA) where: Base-Base interactions energy: -236.858 where: short stacking energy: -92.226 Base-Backbone interact. energy: -0.603 local terms energy: -96.178683 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -322.106194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.106194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.106194 (E_RNA) where: Base-Base interactions energy: -229.782 where: short stacking energy: -102.321 Base-Backbone interact. energy: -0.019 local terms energy: -92.305399 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -310.123353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.123353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.123353 (E_RNA) where: Base-Base interactions energy: -218.023 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.034 local terms energy: -92.066151 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -272.592643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.592643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.592643 (E_RNA) where: Base-Base interactions energy: -184.334 where: short stacking energy: -83.670 Base-Backbone interact. energy: -0.183 local terms energy: -88.076381 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -19.000 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: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -298.526899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.526899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.526899 (E_RNA) where: Base-Base interactions energy: -206.986 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.010 local terms energy: -91.531721 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -100.437466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.437466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.437466 (E_RNA) where: Base-Base interactions energy: -45.969 where: short stacking energy: -23.933 Base-Backbone interact. energy: -0.513 local terms energy: -53.955162 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -346.094814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.094814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.094814 (E_RNA) where: Base-Base interactions energy: -239.763 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.015 local terms energy: -106.316636 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -28.845 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -346.907484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.907484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.907484 (E_RNA) where: Base-Base interactions energy: -238.652 where: short stacking energy: -105.666 Base-Backbone interact. energy: -0.001 local terms energy: -108.254505 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -339.573239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.573239 (E_RNA) where: Base-Base interactions energy: -236.703 where: short stacking energy: -104.466 Base-Backbone interact. energy: -0.005 local terms energy: -102.865675 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -341.815669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.815669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.815669 (E_RNA) where: Base-Base interactions energy: -235.846 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.681 local terms energy: -105.288728 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -322.151452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.151452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151452 (E_RNA) where: Base-Base interactions energy: -226.736 where: short stacking energy: -96.906 Base-Backbone interact. energy: -0.020 local terms energy: -95.394580 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -325.563307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.563307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.563307 (E_RNA) where: Base-Base interactions energy: -222.197 where: short stacking energy: -96.466 Base-Backbone interact. energy: -1.058 local terms energy: -102.308127 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -320.572319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.572319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.572319 (E_RNA) where: Base-Base interactions energy: -219.236 where: short stacking energy: -95.360 Base-Backbone interact. energy: -0.258 local terms energy: -101.078035 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -32.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -309.478815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.478815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.478815 (E_RNA) where: Base-Base interactions energy: -214.092 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.157 local terms energy: -95.229389 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -262.054077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.054077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.054077 (E_RNA) where: Base-Base interactions energy: -182.227 where: short stacking energy: -78.111 Base-Backbone interact. energy: -0.423 local terms energy: -79.403468 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -21.561 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: 10, replica: 3 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -106.945272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.945272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.945272 (E_RNA) where: Base-Base interactions energy: -53.202 where: short stacking energy: -28.607 Base-Backbone interact. energy: -0.653 local terms energy: -53.090102 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -4.401 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: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -357.815989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.815989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.815989 (E_RNA) where: Base-Base interactions energy: -248.464 where: short stacking energy: -106.631 Base-Backbone interact. energy: -0.228 local terms energy: -109.123883 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -341.276082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.276082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.276082 (E_RNA) where: Base-Base interactions energy: -239.496 where: short stacking energy: -103.034 Base-Backbone interact. energy: -0.281 local terms energy: -101.499098 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -341.621875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.621875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.621875 (E_RNA) where: Base-Base interactions energy: -236.542 where: short stacking energy: -109.954 Base-Backbone interact. energy: -0.790 local terms energy: -104.290425 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -331.955035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.955035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.955035 (E_RNA) where: Base-Base interactions energy: -232.330 where: short stacking energy: -100.125 Base-Backbone interact. energy: 0.260 local terms energy: -99.885400 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -330.190028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.190028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190028 (E_RNA) where: Base-Base interactions energy: -230.119 where: short stacking energy: -104.343 Base-Backbone interact. energy: -0.679 local terms energy: -99.392395 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -29.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -312.532494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.532494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.532494 (E_RNA) where: Base-Base interactions energy: -212.016 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.004 local terms energy: -100.512481 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -313.976170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.976170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.976170 (E_RNA) where: Base-Base interactions energy: -211.285 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.962 local terms energy: -101.729384 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -27.302 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: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -295.848627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.848627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.848627 (E_RNA) where: Base-Base interactions energy: -212.436 where: short stacking energy: -84.389 Base-Backbone interact. energy: -0.278 local terms energy: -83.134541 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -240.882172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.882172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.882172 (E_RNA) where: Base-Base interactions energy: -166.465 where: short stacking energy: -66.133 Base-Backbone interact. energy: 0.609 local terms energy: -75.026349 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -10.872 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -15.556 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: 10, replica: 3 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -108.799099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.799099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.799099 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -41.970 Base-Backbone interact. energy: -0.113 local terms energy: -66.716045 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -12.446 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -8.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -350.911640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.911640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.911640 (E_RNA) where: Base-Base interactions energy: -240.960 where: short stacking energy: -109.061 Base-Backbone interact. energy: -0.297 local terms energy: -109.655149 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -31.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -343.774772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.774772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.774772 (E_RNA) where: Base-Base interactions energy: -234.358 where: short stacking energy: -105.869 Base-Backbone interact. energy: -0.544 local terms energy: -108.872850 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -29.704 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: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -340.292958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.292958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.292958 (E_RNA) where: Base-Base interactions energy: -240.529 where: short stacking energy: -100.704 Base-Backbone interact. energy: -0.158 local terms energy: -99.606206 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -325.516450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.516450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.516450 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.165 local terms energy: -94.856951 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -328.066451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.066451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.066451 (E_RNA) where: Base-Base interactions energy: -230.535 where: short stacking energy: -96.230 Base-Backbone interact. energy: -0.015 local terms energy: -97.516227 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -327.312934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.312934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.312934 (E_RNA) where: Base-Base interactions energy: -228.494 where: short stacking energy: -96.002 Base-Backbone interact. energy: -1.008 local terms energy: -97.810752 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -313.186043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.186043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.186043 (E_RNA) where: Base-Base interactions energy: -212.661 where: short stacking energy: -98.856 Base-Backbone interact. energy: -0.802 local terms energy: -99.723069 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -29.828 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: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -299.751937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.751937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.751937 (E_RNA) where: Base-Base interactions energy: -203.539 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.002 local terms energy: -96.211001 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -231.434452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.434452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.434452 (E_RNA) where: Base-Base interactions energy: -163.151 where: short stacking energy: -61.627 Base-Backbone interact. energy: 4.875 local terms energy: -73.157721 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -11.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -101.017221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.017221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.017221 (E_RNA) where: Base-Base interactions energy: -42.447 where: short stacking energy: -42.447 Base-Backbone interact. energy: -0.941 local terms energy: -57.629096 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -347.132538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.132538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.132538 (E_RNA) where: Base-Base interactions energy: -244.538 where: short stacking energy: -110.278 Base-Backbone interact. energy: -1.038 local terms energy: -101.555945 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -31.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -342.736341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.736341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.736341 (E_RNA) where: Base-Base interactions energy: -241.040 where: short stacking energy: -103.867 Base-Backbone interact. energy: -0.078 local terms energy: -101.618098 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -343.516264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.516264 (E_RNA) where: Base-Base interactions energy: -245.078 where: short stacking energy: -112.567 Base-Backbone interact. energy: -0.020 local terms energy: -98.418698 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -30.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -337.272393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.272393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.272393 (E_RNA) where: Base-Base interactions energy: -238.443 where: short stacking energy: -105.439 Base-Backbone interact. energy: -0.018 local terms energy: -98.811897 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -30.639 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: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -322.452671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.452671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.452671 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -96.051 Base-Backbone interact. energy: -0.085 local terms energy: -95.746643 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -13.851 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -319.236040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.236040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.236040 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -88.221 Base-Backbone interact. energy: -0.123 local terms energy: -91.808883 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -300.989783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.989783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.989783 (E_RNA) where: Base-Base interactions energy: -217.519 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.493 local terms energy: -82.977881 where: bonds (distance) C4'-P energy: -10.242 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -291.865668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.865668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.865668 (E_RNA) where: Base-Base interactions energy: -196.307 where: short stacking energy: -94.992 Base-Backbone interact. energy: -0.014 local terms energy: -95.544915 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -262.621138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.621138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.621138 (E_RNA) where: Base-Base interactions energy: -183.557 where: short stacking energy: -81.562 Base-Backbone interact. energy: 1.553 local terms energy: -80.616675 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -134.762197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.762197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.762197 (E_RNA) where: Base-Base interactions energy: -75.643 where: short stacking energy: -33.835 Base-Backbone interact. energy: -0.210 local terms energy: -58.909323 where: bonds (distance) C4'-P energy: -11.180 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -351.629801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629801 (E_RNA) where: Base-Base interactions energy: -243.845 where: short stacking energy: -107.677 Base-Backbone interact. energy: -0.001 local terms energy: -107.783256 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -339.134891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.134891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.134891 (E_RNA) where: Base-Base interactions energy: -243.710 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.001 local terms energy: -95.424008 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -329.990631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.990631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.990631 (E_RNA) where: Base-Base interactions energy: -227.514 where: short stacking energy: -97.767 Base-Backbone interact. energy: -0.004 local terms energy: -102.472736 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -28.207 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: 4, replica: 5 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -328.297025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.297025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.297025 (E_RNA) where: Base-Base interactions energy: -230.254 where: short stacking energy: -103.655 Base-Backbone interact. energy: -0.237 local terms energy: -97.805860 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -333.039896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.039896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.039896 (E_RNA) where: Base-Base interactions energy: -231.531 where: short stacking energy: -96.250 Base-Backbone interact. energy: -0.152 local terms energy: -101.356883 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -308.141411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.141411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.141411 (E_RNA) where: Base-Base interactions energy: -207.966 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.467 local terms energy: -99.708069 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -27.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -317.241471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.241471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.241471 (E_RNA) where: Base-Base interactions energy: -230.178 where: short stacking energy: -85.230 Base-Backbone interact. energy: -0.653 local terms energy: -86.410691 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -306.110851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.110851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.110851 (E_RNA) where: Base-Base interactions energy: -209.423 where: short stacking energy: -89.686 Base-Backbone interact. energy: -0.109 local terms energy: -96.578364 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -265.251395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.251395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.251395 (E_RNA) where: Base-Base interactions energy: -189.639 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.498 local terms energy: -75.113714 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -156.845810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.845810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.845810 (E_RNA) where: Base-Base interactions energy: -88.436 where: short stacking energy: -45.644 Base-Backbone interact. energy: -0.231 local terms energy: -68.178853 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.447 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: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -351.358454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.358454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.358454 (E_RNA) where: Base-Base interactions energy: -243.850 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.003 local terms energy: -107.504845 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -30.046 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -348.727152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.727152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.727152 (E_RNA) where: Base-Base interactions energy: -243.958 where: short stacking energy: -102.809 Base-Backbone interact. energy: -0.166 local terms energy: -104.602550 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -333.071578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.071578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.071578 (E_RNA) where: Base-Base interactions energy: -226.623 where: short stacking energy: -100.752 Base-Backbone interact. energy: 0.946 local terms energy: -107.394766 where: bonds (distance) C4'-P energy: -22.274 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -28.528 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: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -340.448780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.448780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.448780 (E_RNA) where: Base-Base interactions energy: -234.244 where: short stacking energy: -91.388 Base-Backbone interact. energy: -0.662 local terms energy: -105.542864 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -324.948650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.948650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.948650 (E_RNA) where: Base-Base interactions energy: -223.148 where: short stacking energy: -92.258 Base-Backbone interact. energy: -1.040 local terms energy: -100.759921 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -321.794513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.794513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.794513 (E_RNA) where: Base-Base interactions energy: -216.609 where: short stacking energy: -102.867 Base-Backbone interact. energy: -1.186 local terms energy: -103.999264 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -28.869 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: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -310.968134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.968134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.968134 (E_RNA) where: Base-Base interactions energy: -215.152 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.175 local terms energy: -95.641247 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -29.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -308.213307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.213307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.213307 (E_RNA) where: Base-Base interactions energy: -212.256 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.036 local terms energy: -95.921357 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -172.059408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.059408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.059408 (E_RNA) where: Base-Base interactions energy: -108.915 where: short stacking energy: -43.373 Base-Backbone interact. energy: -0.412 local terms energy: -62.732335 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -8.926 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -6.074 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: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -206.789063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.789063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.789063 (E_RNA) where: Base-Base interactions energy: -134.619 where: short stacking energy: -54.019 Base-Backbone interact. energy: -0.045 local terms energy: -72.125608 where: bonds (distance) C4'-P energy: -6.104 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -14.211 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: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -346.331997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.331997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.331997 (E_RNA) where: Base-Base interactions energy: -242.998 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.314 local terms energy: -103.019259 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -31.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -345.142610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.142610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.142610 (E_RNA) where: Base-Base interactions energy: -239.725 where: short stacking energy: -105.809 Base-Backbone interact. energy: -0.917 local terms energy: -104.500295 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -28.736 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: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -335.964523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.964523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.964523 (E_RNA) where: Base-Base interactions energy: -229.548 where: short stacking energy: -104.285 Base-Backbone interact. energy: -0.022 local terms energy: -106.394802 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -339.954273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.954273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.954273 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -109.369 Base-Backbone interact. energy: -1.143 local terms energy: -103.396204 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -29.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -330.995956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.995956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.995956 (E_RNA) where: Base-Base interactions energy: -232.539 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.139 local terms energy: -98.317872 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -27.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -307.975334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.975334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.975334 (E_RNA) where: Base-Base interactions energy: -214.926 where: short stacking energy: -94.103 Base-Backbone interact. energy: 1.285 local terms energy: -94.334782 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -309.044346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.044346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.044346 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.001 local terms energy: -92.951654 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -15.416 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -305.779211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.779211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.779211 (E_RNA) where: Base-Base interactions energy: -205.815 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.786 local terms energy: -99.178234 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -198.690301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.690301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.690301 (E_RNA) where: Base-Base interactions energy: -124.591 where: short stacking energy: -57.134 Base-Backbone interact. energy: -0.271 local terms energy: -73.828602 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -12.858 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: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -212.634588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.634588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.634588 (E_RNA) where: Base-Base interactions energy: -139.601 where: short stacking energy: -56.205 Base-Backbone interact. energy: -0.366 local terms energy: -72.667760 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -9.255 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: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -344.414302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.414302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.414302 (E_RNA) where: Base-Base interactions energy: -241.374 where: short stacking energy: -106.297 Base-Backbone interact. energy: -0.882 local terms energy: -102.158205 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -27.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -343.550844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.550844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.550844 (E_RNA) where: Base-Base interactions energy: -243.668 where: short stacking energy: -106.288 Base-Backbone interact. energy: -0.002 local terms energy: -99.880960 where: bonds (distance) C4'-P energy: -16.601 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -29.715 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -335.570345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.570345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.570345 (E_RNA) where: Base-Base interactions energy: -234.546 where: short stacking energy: -101.447 Base-Backbone interact. energy: -0.002 local terms energy: -101.022457 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -30.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -346.832041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.832041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.832041 (E_RNA) where: Base-Base interactions energy: -237.369 where: short stacking energy: -108.612 Base-Backbone interact. energy: -0.004 local terms energy: -109.459486 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -327.143693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.143693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.143693 (E_RNA) where: Base-Base interactions energy: -229.742 where: short stacking energy: -98.000 Base-Backbone interact. energy: -0.001 local terms energy: -97.400874 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -29.528 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -315.226203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.226203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.226203 (E_RNA) where: Base-Base interactions energy: -215.047 where: short stacking energy: -91.428 Base-Backbone interact. energy: -0.625 local terms energy: -99.553907 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -24.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -329.085511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.085511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.085511 (E_RNA) where: Base-Base interactions energy: -225.931 where: short stacking energy: -95.914 Base-Backbone interact. energy: -0.108 local terms energy: -103.047102 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -27.773 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: 4 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -302.854288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.854288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.854288 (E_RNA) where: Base-Base interactions energy: -216.828 where: short stacking energy: -88.339 Base-Backbone interact. energy: -0.670 local terms energy: -85.356344 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -222.035143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.035143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.035143 (E_RNA) where: Base-Base interactions energy: -155.063 where: short stacking energy: -62.485 Base-Backbone interact. energy: 0.360 local terms energy: -67.331496 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -13.102 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -191.963517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.963517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.963517 (E_RNA) where: Base-Base interactions energy: -132.018 where: short stacking energy: -47.767 Base-Backbone interact. energy: -0.169 local terms energy: -59.776467 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -6.853 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: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -347.371657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.371657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.371657 (E_RNA) where: Base-Base interactions energy: -243.827 where: short stacking energy: -110.649 Base-Backbone interact. energy: -0.702 local terms energy: -102.841928 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -333.188406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.188406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.188406 (E_RNA) where: Base-Base interactions energy: -234.228 where: short stacking energy: -96.505 Base-Backbone interact. energy: -0.260 local terms energy: -98.699639 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -336.465974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.465974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.465974 (E_RNA) where: Base-Base interactions energy: -235.776 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.003 local terms energy: -100.687325 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -30.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -326.003279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.003279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.003279 (E_RNA) where: Base-Base interactions energy: -223.443 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.324 local terms energy: -102.236832 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -332.982093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.982093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.982093 (E_RNA) where: Base-Base interactions energy: -227.401 where: short stacking energy: -99.433 Base-Backbone interact. energy: -0.083 local terms energy: -105.498979 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -28.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -335.367651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.367651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.367651 (E_RNA) where: Base-Base interactions energy: -232.935 where: short stacking energy: -97.075 Base-Backbone interact. energy: -0.066 local terms energy: -102.366240 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -309.964555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.964555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.964555 (E_RNA) where: Base-Base interactions energy: -224.500 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.193 local terms energy: -85.271716 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -317.194024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.194024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.194024 (E_RNA) where: Base-Base interactions energy: -231.571 where: short stacking energy: -86.317 Base-Backbone interact. energy: -0.436 local terms energy: -85.186953 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -202.941211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.941211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.941211 (E_RNA) where: Base-Base interactions energy: -138.081 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.126 local terms energy: -64.734478 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -16.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -187.292859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.292859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.292859 (E_RNA) where: Base-Base interactions energy: -112.377 where: short stacking energy: -52.291 Base-Backbone interact. energy: -0.025 local terms energy: -74.890702 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -348.608292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.608292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.608292 (E_RNA) where: Base-Base interactions energy: -248.437 where: short stacking energy: -109.316 Base-Backbone interact. energy: -0.078 local terms energy: -100.093572 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -348.523182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.523182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.523182 (E_RNA) where: Base-Base interactions energy: -242.153 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.039 local terms energy: -106.330411 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.262 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -28.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -342.220321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.220321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.220321 (E_RNA) where: Base-Base interactions energy: -241.724 where: short stacking energy: -109.014 Base-Backbone interact. energy: -0.006 local terms energy: -100.490183 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -28.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -318.192146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.192146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.192146 (E_RNA) where: Base-Base interactions energy: -217.689 where: short stacking energy: -90.691 Base-Backbone interact. energy: -0.093 local terms energy: -100.410754 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -326.412937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.412937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.412937 (E_RNA) where: Base-Base interactions energy: -224.583 where: short stacking energy: -100.031 Base-Backbone interact. energy: -0.005 local terms energy: -101.825684 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -29.348 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: 356 Temperature: 1.150000 Total energy: -321.591077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.591077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.591077 (E_RNA) where: Base-Base interactions energy: -230.689 where: short stacking energy: -92.832 Base-Backbone interact. energy: -0.637 local terms energy: -90.264833 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -316.530126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.530126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.530126 (E_RNA) where: Base-Base interactions energy: -217.587 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.386 local terms energy: -98.557024 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -290.035077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.035077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.035077 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -85.338 Base-Backbone interact. energy: -0.381 local terms energy: -81.810542 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -181.671882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.671882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.671882 (E_RNA) where: Base-Base interactions energy: -106.147 where: short stacking energy: -48.649 Base-Backbone interact. energy: -1.355 local terms energy: -74.169208 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -202.397329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.397329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.397329 (E_RNA) where: Base-Base interactions energy: -132.503 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.379 local terms energy: -69.514990 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -13.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -347.288642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.288642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.288642 (E_RNA) where: Base-Base interactions energy: -241.839 where: short stacking energy: -108.907 Base-Backbone interact. energy: -0.002 local terms energy: -105.448046 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -31.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -342.764948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.764948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.764948 (E_RNA) where: Base-Base interactions energy: -239.612 where: short stacking energy: -104.693 Base-Backbone interact. energy: 0.406 local terms energy: -103.559926 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -343.105611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.105611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.105611 (E_RNA) where: Base-Base interactions energy: -236.539 where: short stacking energy: -104.840 Base-Backbone interact. energy: -0.004 local terms energy: -106.562694 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -29.754 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: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -336.086826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.086826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.086826 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -106.066 Base-Backbone interact. energy: -0.017 local terms energy: -103.620550 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -335.242331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.242331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.242331 (E_RNA) where: Base-Base interactions energy: -238.521 where: short stacking energy: -106.723 Base-Backbone interact. energy: -0.000 local terms energy: -96.721433 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -29.364 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: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -324.035538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.035538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.035538 (E_RNA) where: Base-Base interactions energy: -231.879 where: short stacking energy: -96.300 Base-Backbone interact. energy: -0.673 local terms energy: -91.484272 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -317.819589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.819589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.819589 (E_RNA) where: Base-Base interactions energy: -229.845 where: short stacking energy: -92.404 Base-Backbone interact. energy: 0.822 local terms energy: -88.796764 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -23.380 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: 357 Temperature: 1.250000 Total energy: -311.247041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.247041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.247041 (E_RNA) where: Base-Base interactions energy: -216.821 where: short stacking energy: -93.344 Base-Backbone interact. energy: -0.289 local terms energy: -94.136866 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -231.052083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.052083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.052083 (E_RNA) where: Base-Base interactions energy: -155.552 where: short stacking energy: -65.290 Base-Backbone interact. energy: -0.254 local terms energy: -75.246327 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -185.414000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.414000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.414000 (E_RNA) where: Base-Base interactions energy: -117.573 where: short stacking energy: -52.479 Base-Backbone interact. energy: -0.250 local terms energy: -67.590850 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -5.442 tors. eta vs tors. theta energy: -11.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -352.902161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.902161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.902161 (E_RNA) where: Base-Base interactions energy: -241.108 where: short stacking energy: -107.263 Base-Backbone interact. energy: -1.590 local terms energy: -110.204101 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -30.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -346.979039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.979039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.979039 (E_RNA) where: Base-Base interactions energy: -240.083 where: short stacking energy: -106.880 Base-Backbone interact. energy: 0.491 local terms energy: -107.387790 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -30.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -339.073828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.073828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.073828 (E_RNA) where: Base-Base interactions energy: -241.606 where: short stacking energy: -106.592 Base-Backbone interact. energy: -0.003 local terms energy: -97.464437 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -25.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -328.884851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.884851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884851 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -104.201 Base-Backbone interact. energy: -0.007 local terms energy: -107.673435 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -28.793 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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -327.231547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.231547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.231547 (E_RNA) where: Base-Base interactions energy: -232.494 where: short stacking energy: -104.692 Base-Backbone interact. energy: -0.467 local terms energy: -94.270210 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -22.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -325.900280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.900280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.900280 (E_RNA) where: Base-Base interactions energy: -234.290 where: short stacking energy: -86.703 Base-Backbone interact. energy: -2.653 local terms energy: -88.957528 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -322.577876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.577876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.577876 (E_RNA) where: Base-Base interactions energy: -233.286 where: short stacking energy: -95.007 Base-Backbone interact. energy: -0.040 local terms energy: -89.252250 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -306.897657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.897657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.897657 (E_RNA) where: Base-Base interactions energy: -215.504 where: short stacking energy: -87.203 Base-Backbone interact. energy: -0.668 local terms energy: -90.725804 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -23.298 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: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -203.391638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.391638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.391638 (E_RNA) where: Base-Base interactions energy: -131.446 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.168 local terms energy: -71.776794 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -196.627734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.627734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.627734 (E_RNA) where: Base-Base interactions energy: -123.677 where: short stacking energy: -55.987 Base-Backbone interact. energy: 0.943 local terms energy: -73.893768 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -3.435 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: 1, replica: 2 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -347.423182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.423182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.423182 (E_RNA) where: Base-Base interactions energy: -235.690 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.003 local terms energy: -111.730229 where: bonds (distance) C4'-P energy: -19.571 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -32.444 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -346.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.508057 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -110.828 Base-Backbone interact. energy: -0.002 local terms energy: -99.183371 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -342.848149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.848149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.848149 (E_RNA) where: Base-Base interactions energy: -238.855 where: short stacking energy: -105.249 Base-Backbone interact. energy: -0.011 local terms energy: -103.982516 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -30.798 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: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -334.830155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.830155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.830155 (E_RNA) where: Base-Base interactions energy: -232.200 where: short stacking energy: -107.139 Base-Backbone interact. energy: -0.007 local terms energy: -102.622702 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -329.419578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.419578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.419578 (E_RNA) where: Base-Base interactions energy: -227.722 where: short stacking energy: -94.182 Base-Backbone interact. energy: -0.003 local terms energy: -101.694336 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -331.616943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.616943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.616943 (E_RNA) where: Base-Base interactions energy: -234.897 where: short stacking energy: -94.056 Base-Backbone interact. energy: -0.588 local terms energy: -96.131072 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -318.153711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.153711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.153711 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -100.086 Base-Backbone interact. energy: -0.359 local terms energy: -102.814822 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -311.379801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.379801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.379801 (E_RNA) where: Base-Base interactions energy: -222.452 where: short stacking energy: -97.143 Base-Backbone interact. energy: -0.055 local terms energy: -88.872731 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -212.899676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.899676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.899676 (E_RNA) where: Base-Base interactions energy: -126.786 where: short stacking energy: -66.252 Base-Backbone interact. energy: -0.144 local terms energy: -85.969698 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -177.433181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.433181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.433181 (E_RNA) where: Base-Base interactions energy: -107.925 where: short stacking energy: -39.655 Base-Backbone interact. energy: -0.221 local terms energy: -69.286833 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -347.540728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.540728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.540728 (E_RNA) where: Base-Base interactions energy: -244.633 where: short stacking energy: -105.497 Base-Backbone interact. energy: -1.444 local terms energy: -101.463795 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -341.307954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.307954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.307954 (E_RNA) where: Base-Base interactions energy: -231.100 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.509 local terms energy: -109.698918 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -340.834869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.834869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.834869 (E_RNA) where: Base-Base interactions energy: -236.839 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.003 local terms energy: -103.992172 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -332.143202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.143202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.143202 (E_RNA) where: Base-Base interactions energy: -232.034 where: short stacking energy: -95.505 Base-Backbone interact. energy: -0.471 local terms energy: -99.638632 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -307.887453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.887453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.887453 (E_RNA) where: Base-Base interactions energy: -216.716 where: short stacking energy: -82.018 Base-Backbone interact. energy: -0.498 local terms energy: -90.673429 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -319.571214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.571214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.571214 (E_RNA) where: Base-Base interactions energy: -215.795 where: short stacking energy: -92.818 Base-Backbone interact. energy: -1.436 local terms energy: -102.340498 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -315.708688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.708688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.708688 (E_RNA) where: Base-Base interactions energy: -227.502 where: short stacking energy: -103.565 Base-Backbone interact. energy: -0.006 local terms energy: -88.201197 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -309.322507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.322507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.322507 (E_RNA) where: Base-Base interactions energy: -217.323 where: short stacking energy: -91.208 Base-Backbone interact. energy: -0.000 local terms energy: -91.999037 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -24.673 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: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -216.004209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.004209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.004209 (E_RNA) where: Base-Base interactions energy: -144.055 where: short stacking energy: -70.476 Base-Backbone interact. energy: -0.113 local terms energy: -71.836044 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -179.307330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.307330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.307330 (E_RNA) where: Base-Base interactions energy: -114.287 where: short stacking energy: -58.060 Base-Backbone interact. energy: -0.067 local terms energy: -64.953644 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -9.042 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -345.339867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.339867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.339867 (E_RNA) where: Base-Base interactions energy: -238.354 where: short stacking energy: -103.400 Base-Backbone interact. energy: -0.001 local terms energy: -106.984872 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -344.207368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.207368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.207368 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -102.548 Base-Backbone interact. energy: -0.043 local terms energy: -102.818096 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -30.116 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: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -339.107753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.107753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.107753 (E_RNA) where: Base-Base interactions energy: -232.915 where: short stacking energy: -103.169 Base-Backbone interact. energy: -0.216 local terms energy: -105.976986 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -28.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -327.963599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.963599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.963599 (E_RNA) where: Base-Base interactions energy: -229.302 where: short stacking energy: -100.289 Base-Backbone interact. energy: -0.098 local terms energy: -98.564187 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -29.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -330.503109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.503109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.503109 (E_RNA) where: Base-Base interactions energy: -233.869 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.243 local terms energy: -96.391165 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -27.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -311.708243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.708243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.708243 (E_RNA) where: Base-Base interactions energy: -224.718 where: short stacking energy: -89.487 Base-Backbone interact. energy: -0.128 local terms energy: -86.862222 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -306.816182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.816182 (E_RNA) where: Base-Base interactions energy: -221.863 where: short stacking energy: -90.704 Base-Backbone interact. energy: -1.189 local terms energy: -83.764310 where: bonds (distance) C4'-P energy: -11.903 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -21.825 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: 361 Temperature: 1.250000 Total energy: -310.817907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.817907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.817907 (E_RNA) where: Base-Base interactions energy: -218.266 where: short stacking energy: -91.791 Base-Backbone interact. energy: -0.257 local terms energy: -92.295190 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -213.184052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.184052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.184052 (E_RNA) where: Base-Base interactions energy: -137.458 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.236 local terms energy: -75.490510 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -16.131 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -201.274456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.274456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.274456 (E_RNA) where: Base-Base interactions energy: -129.740 where: short stacking energy: -49.710 Base-Backbone interact. energy: -0.136 local terms energy: -71.398060 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -346.018743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.018743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.018743 (E_RNA) where: Base-Base interactions energy: -240.482 where: short stacking energy: -105.336 Base-Backbone interact. energy: -0.066 local terms energy: -105.470633 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -349.029474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.029474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.029474 (E_RNA) where: Base-Base interactions energy: -239.901 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.416 local terms energy: -108.711828 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -30.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -331.136475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.136475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.136475 (E_RNA) where: Base-Base interactions energy: -231.926 where: short stacking energy: -100.849 Base-Backbone interact. energy: -0.072 local terms energy: -99.138434 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -318.538502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.538502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.538502 (E_RNA) where: Base-Base interactions energy: -216.853 where: short stacking energy: -93.448 Base-Backbone interact. energy: -0.155 local terms energy: -101.529555 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -324.901544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.901544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.901544 (E_RNA) where: Base-Base interactions energy: -235.245 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.084 local terms energy: -89.572128 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -5.397 tors. eta vs tors. theta energy: -23.888 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: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -324.205939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.205939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.205939 (E_RNA) where: Base-Base interactions energy: -226.838 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.460 local terms energy: -96.907641 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -27.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -305.584033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.584033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.584033 (E_RNA) where: Base-Base interactions energy: -214.372 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.012 local terms energy: -91.199805 where: bonds (distance) C4'-P energy: -17.389 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -304.299291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.299291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.299291 (E_RNA) where: Base-Base interactions energy: -216.739 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.031 local terms energy: -87.529081 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -26.216 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -253.680759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.680759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.680759 (E_RNA) where: Base-Base interactions energy: -164.463 where: short stacking energy: -63.800 Base-Backbone interact. energy: -1.046 local terms energy: -88.172323 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -228.253737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.253737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.253737 (E_RNA) where: Base-Base interactions energy: -144.066 where: short stacking energy: -69.461 Base-Backbone interact. energy: -0.025 local terms energy: -84.163312 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -18.416 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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -342.029782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.029782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.029782 (E_RNA) where: Base-Base interactions energy: -243.891 where: short stacking energy: -104.540 Base-Backbone interact. energy: -0.078 local terms energy: -98.060025 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -343.942998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.942998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.942998 (E_RNA) where: Base-Base interactions energy: -243.031 where: short stacking energy: -95.341 Base-Backbone interact. energy: -0.213 local terms energy: -100.698175 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -329.228574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.228574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.228574 (E_RNA) where: Base-Base interactions energy: -231.456 where: short stacking energy: -104.316 Base-Backbone interact. energy: -0.282 local terms energy: -97.491023 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -326.800961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.800961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.800961 (E_RNA) where: Base-Base interactions energy: -230.625 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.030 local terms energy: -96.146516 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -23.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -326.046916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.046916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.046916 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -101.403 Base-Backbone interact. energy: -0.012 local terms energy: -97.458955 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -320.158467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.158467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.158467 (E_RNA) where: Base-Base interactions energy: -228.282 where: short stacking energy: -94.263 Base-Backbone interact. energy: -0.597 local terms energy: -91.279725 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -23.484 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: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -313.283382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.283382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.283382 (E_RNA) where: Base-Base interactions energy: -220.948 where: short stacking energy: -89.433 Base-Backbone interact. energy: -0.134 local terms energy: -92.201791 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.194 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -314.860051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.860051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.860051 (E_RNA) where: Base-Base interactions energy: -225.935 where: short stacking energy: -94.249 Base-Backbone interact. energy: -0.003 local terms energy: -88.922072 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -29.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -273.248133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.248133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.248133 (E_RNA) where: Base-Base interactions energy: -187.054 where: short stacking energy: -82.442 Base-Backbone interact. energy: -0.194 local terms energy: -86.000482 where: bonds (distance) C4'-P energy: -6.000 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -23.048 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -184.785044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.785044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.785044 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -58.407 Base-Backbone interact. energy: -0.944 local terms energy: -67.531139 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -344.767905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.767905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.767905 (E_RNA) where: Base-Base interactions energy: -238.136 where: short stacking energy: -94.508 Base-Backbone interact. energy: -0.736 local terms energy: -105.896448 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -27.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -343.685875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.685875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.685875 (E_RNA) where: Base-Base interactions energy: -241.229 where: short stacking energy: -99.222 Base-Backbone interact. energy: -0.224 local terms energy: -102.232649 where: bonds (distance) C4'-P energy: -17.128 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -26.634 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: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -340.488682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.488682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.488682 (E_RNA) where: Base-Base interactions energy: -239.554 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.282 local terms energy: -100.651995 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -30.338 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -320.766191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.766191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.766191 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -92.917 Base-Backbone interact. energy: 0.564 local terms energy: -87.038226 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -20.209 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -335.516908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.516908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.516908 (E_RNA) where: Base-Base interactions energy: -241.323 where: short stacking energy: -100.446 Base-Backbone interact. energy: -0.066 local terms energy: -94.127616 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -18.333 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -25.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -317.761936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.761936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.761936 (E_RNA) where: Base-Base interactions energy: -217.435 where: short stacking energy: -99.190 Base-Backbone interact. energy: -0.050 local terms energy: -100.276606 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -317.053788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.053788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.053788 (E_RNA) where: Base-Base interactions energy: -223.584 where: short stacking energy: -85.445 Base-Backbone interact. energy: -0.194 local terms energy: -93.275887 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -25.612 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: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -313.316535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.316535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.316535 (E_RNA) where: Base-Base interactions energy: -221.423 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.002 local terms energy: -91.891048 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -17.958 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -226.351899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.351899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.351899 (E_RNA) where: Base-Base interactions energy: -145.258 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.042 local terms energy: -81.051790 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -8.350 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -186.394781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.394781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.394781 (E_RNA) where: Base-Base interactions energy: -116.857 where: short stacking energy: -53.962 Base-Backbone interact. energy: -1.395 local terms energy: -68.143485 where: bonds (distance) C4'-P energy: -13.596 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -10.729 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: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -341.796003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.796003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.796003 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.824 local terms energy: -102.676236 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -343.525509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.525509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.525509 (E_RNA) where: Base-Base interactions energy: -239.441 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.103 local terms energy: -103.981700 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -28.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -332.036732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.036732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036732 (E_RNA) where: Base-Base interactions energy: -235.454 where: short stacking energy: -98.706 Base-Backbone interact. energy: -0.088 local terms energy: -96.494579 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -11.627 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -29.594 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: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -330.365510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.365510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.365510 (E_RNA) where: Base-Base interactions energy: -235.240 where: short stacking energy: -97.202 Base-Backbone interact. energy: -0.116 local terms energy: -95.009182 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -22.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -326.147692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.147692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.147692 (E_RNA) where: Base-Base interactions energy: -230.403 where: short stacking energy: -86.296 Base-Backbone interact. energy: 0.541 local terms energy: -96.285668 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -22.390 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: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -321.351837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.351837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.351837 (E_RNA) where: Base-Base interactions energy: -231.210 where: short stacking energy: -98.510 Base-Backbone interact. energy: -0.015 local terms energy: -90.126403 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -310.282631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.282631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.282631 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.816 local terms energy: -87.249748 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -306.299703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.299703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.299703 (E_RNA) where: Base-Base interactions energy: -210.848 where: short stacking energy: -91.982 Base-Backbone interact. energy: -1.643 local terms energy: -93.808959 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -217.943805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.943805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.943805 (E_RNA) where: Base-Base interactions energy: -142.463 where: short stacking energy: -62.989 Base-Backbone interact. energy: -0.387 local terms energy: -75.093869 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -164.607515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.607515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.607515 (E_RNA) where: Base-Base interactions energy: -91.442 where: short stacking energy: -43.964 Base-Backbone interact. energy: -0.687 local terms energy: -72.478111 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -350.924966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.924966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.924966 (E_RNA) where: Base-Base interactions energy: -242.598 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.002 local terms energy: -108.325160 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -344.920133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.920133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.920133 (E_RNA) where: Base-Base interactions energy: -245.326 where: short stacking energy: -104.978 Base-Backbone interact. energy: -0.008 local terms energy: -99.585806 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -334.961462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.961462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.961462 (E_RNA) where: Base-Base interactions energy: -231.003 where: short stacking energy: -93.691 Base-Backbone interact. energy: -0.031 local terms energy: -103.927840 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -25.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -333.019761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.019761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.019761 (E_RNA) where: Base-Base interactions energy: -240.400 where: short stacking energy: -101.864 Base-Backbone interact. energy: -0.687 local terms energy: -91.931989 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -27.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -328.515776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.515776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.515776 (E_RNA) where: Base-Base interactions energy: -240.862 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.365 local terms energy: -87.289236 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -23.193 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -310.966689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.966689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.966689 (E_RNA) where: Base-Base interactions energy: -217.657 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.518 local terms energy: -92.791573 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -315.928060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.928060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.928060 (E_RNA) where: Base-Base interactions energy: -228.927 where: short stacking energy: -102.213 Base-Backbone interact. energy: -0.116 local terms energy: -86.885250 where: bonds (distance) C4'-P energy: -9.231 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -304.001678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.001678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.001678 (E_RNA) where: Base-Base interactions energy: -206.257 where: short stacking energy: -87.363 Base-Backbone interact. energy: -0.097 local terms energy: -97.647669 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -26.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -164.341796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.341796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.341796 (E_RNA) where: Base-Base interactions energy: -94.740 where: short stacking energy: -38.904 Base-Backbone interact. energy: -0.434 local terms energy: -69.168496 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -11.748 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -207.101434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.101434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.101434 (E_RNA) where: Base-Base interactions energy: -129.693 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.432 local terms energy: -76.976555 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -346.777245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.777245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.777245 (E_RNA) where: Base-Base interactions energy: -238.824 where: short stacking energy: -103.335 Base-Backbone interact. energy: 0.346 local terms energy: -108.299137 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -31.535 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: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -344.420668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.420668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.420668 (E_RNA) where: Base-Base interactions energy: -245.174 where: short stacking energy: -100.578 Base-Backbone interact. energy: -0.251 local terms energy: -98.995191 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -24.315 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: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -335.799334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.799334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.799334 (E_RNA) where: Base-Base interactions energy: -230.984 where: short stacking energy: -100.771 Base-Backbone interact. energy: -0.157 local terms energy: -104.658483 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -340.615702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.615702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.615702 (E_RNA) where: Base-Base interactions energy: -231.778 where: short stacking energy: -105.207 Base-Backbone interact. energy: -0.445 local terms energy: -108.392916 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -325.931273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.931273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.931273 (E_RNA) where: Base-Base interactions energy: -221.990 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.026 local terms energy: -103.915615 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -33.067 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -329.489597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.489597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.489597 (E_RNA) where: Base-Base interactions energy: -235.553 where: short stacking energy: -100.340 Base-Backbone interact. energy: 0.437 local terms energy: -94.373695 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -14.306 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -29.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -308.177421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.177421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.177421 (E_RNA) where: Base-Base interactions energy: -227.659 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.029 local terms energy: -80.489240 where: bonds (distance) C4'-P energy: -7.308 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -308.996606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.996606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.996606 (E_RNA) where: Base-Base interactions energy: -223.461 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.110 local terms energy: -85.424945 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -17.010 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: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -184.478711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.478711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.478711 (E_RNA) where: Base-Base interactions energy: -122.955 where: short stacking energy: -50.257 Base-Backbone interact. energy: -0.228 local terms energy: -61.295888 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -3.221 tors. eta vs tors. theta energy: -8.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -253.354778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.354778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.354778 (E_RNA) where: Base-Base interactions energy: -180.250 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.228 local terms energy: -72.876224 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -11.103 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -19.246 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -349.421292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.421292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.421292 (E_RNA) where: Base-Base interactions energy: -241.086 where: short stacking energy: -107.239 Base-Backbone interact. energy: -0.320 local terms energy: -108.015464 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -338.443308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.443308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.443308 (E_RNA) where: Base-Base interactions energy: -246.541 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.071 local terms energy: -91.831574 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -24.826 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: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -335.942458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.942458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.942458 (E_RNA) where: Base-Base interactions energy: -236.825 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.450 local terms energy: -98.667593 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -331.249412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.249412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.249412 (E_RNA) where: Base-Base interactions energy: -239.910 where: short stacking energy: -104.563 Base-Backbone interact. energy: -0.034 local terms energy: -91.304824 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -337.811425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.811425 (E_RNA) where: Base-Base interactions energy: -227.148 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.124 local terms energy: -110.539724 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -319.592661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.592661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.592661 (E_RNA) where: Base-Base interactions energy: -226.935 where: short stacking energy: -93.052 Base-Backbone interact. energy: -0.128 local terms energy: -92.529916 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -25.874 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: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -310.774660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.774660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.774660 (E_RNA) where: Base-Base interactions energy: -215.715 where: short stacking energy: -87.656 Base-Backbone interact. energy: -1.278 local terms energy: -93.781795 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -17.433 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -303.942854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.942854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.942854 (E_RNA) where: Base-Base interactions energy: -212.919 where: short stacking energy: -91.323 Base-Backbone interact. energy: -0.342 local terms energy: -90.681583 where: bonds (distance) C4'-P energy: -9.026 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -281.899159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.899159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.899159 (E_RNA) where: Base-Base interactions energy: -201.396 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.026 local terms energy: -80.476780 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -23.416 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: 3 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -213.030518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.030518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.030518 (E_RNA) where: Base-Base interactions energy: -142.033 where: short stacking energy: -60.491 Base-Backbone interact. energy: -0.287 local terms energy: -70.710597 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -15.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -342.907036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.907036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.907036 (E_RNA) where: Base-Base interactions energy: -245.220 where: short stacking energy: -109.427 Base-Backbone interact. energy: -0.087 local terms energy: -97.600867 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -342.421405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.421405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.421405 (E_RNA) where: Base-Base interactions energy: -244.122 where: short stacking energy: -97.324 Base-Backbone interact. energy: 0.239 local terms energy: -98.538572 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -336.852904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.852904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.852904 (E_RNA) where: Base-Base interactions energy: -242.882 where: short stacking energy: -95.111 Base-Backbone interact. energy: -0.825 local terms energy: -93.146707 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -338.306461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.306461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.306461 (E_RNA) where: Base-Base interactions energy: -236.047 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.161 local terms energy: -102.098845 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -328.206513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.206513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.206513 (E_RNA) where: Base-Base interactions energy: -230.679 where: short stacking energy: -102.448 Base-Backbone interact. energy: -0.006 local terms energy: -97.521276 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -317.146411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.146411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.146411 (E_RNA) where: Base-Base interactions energy: -229.191 where: short stacking energy: -94.537 Base-Backbone interact. energy: -0.587 local terms energy: -87.369156 where: bonds (distance) C4'-P energy: -14.092 bonds (distance) P-C4' energy: -11.816 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -320.126535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.126535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.126535 (E_RNA) where: Base-Base interactions energy: -230.626 where: short stacking energy: -101.467 Base-Backbone interact. energy: -0.019 local terms energy: -89.481172 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -306.938003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.938003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.938003 (E_RNA) where: Base-Base interactions energy: -212.819 where: short stacking energy: -95.373 Base-Backbone interact. energy: -0.065 local terms energy: -94.054173 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -24.459 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: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -299.439596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.439596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.439596 (E_RNA) where: Base-Base interactions energy: -209.340 where: short stacking energy: -83.330 Base-Backbone interact. energy: -0.258 local terms energy: -89.841012 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -198.760710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.760710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.760710 (E_RNA) where: Base-Base interactions energy: -122.117 where: short stacking energy: -59.766 Base-Backbone interact. energy: -0.088 local terms energy: -76.556143 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -10.802 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: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -340.981325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.981325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.981325 (E_RNA) where: Base-Base interactions energy: -239.473 where: short stacking energy: -97.327 Base-Backbone interact. energy: -0.079 local terms energy: -101.428653 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -24.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -340.324623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.324623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.324623 (E_RNA) where: Base-Base interactions energy: -244.071 where: short stacking energy: -101.097 Base-Backbone interact. energy: -0.015 local terms energy: -96.237950 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -26.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -330.624273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.624273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.624273 (E_RNA) where: Base-Base interactions energy: -230.415 where: short stacking energy: -99.248 Base-Backbone interact. energy: -0.019 local terms energy: -100.190359 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -321.942277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.942277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.942277 (E_RNA) where: Base-Base interactions energy: -230.511 where: short stacking energy: -81.638 Base-Backbone interact. energy: -0.222 local terms energy: -91.209259 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -21.847 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: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -317.856917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.856917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.856917 (E_RNA) where: Base-Base interactions energy: -217.719 where: short stacking energy: -88.950 Base-Backbone interact. energy: -0.143 local terms energy: -99.994464 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -23.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -317.581186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.581186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.581186 (E_RNA) where: Base-Base interactions energy: -216.779 where: short stacking energy: -89.963 Base-Backbone interact. energy: -0.037 local terms energy: -100.765192 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -27.218 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -321.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.149411 (E_RNA) where: Base-Base interactions energy: -228.295 where: short stacking energy: -100.514 Base-Backbone interact. energy: -0.005 local terms energy: -92.849578 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -270.559812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.559812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.559812 (E_RNA) where: Base-Base interactions energy: -181.205 where: short stacking energy: -81.935 Base-Backbone interact. energy: 0.524 local terms energy: -89.878554 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -19.223 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -305.608080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.608080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.608080 (E_RNA) where: Base-Base interactions energy: -216.963 where: short stacking energy: -98.379 Base-Backbone interact. energy: -0.110 local terms energy: -88.534494 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -25.746 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: 3 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -181.369062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.369062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.369062 (E_RNA) where: Base-Base interactions energy: -117.802 where: short stacking energy: -46.240 Base-Backbone interact. energy: 0.556 local terms energy: -64.122355 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -5.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -351.704160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.704160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.704160 (E_RNA) where: Base-Base interactions energy: -255.385 where: short stacking energy: -103.726 Base-Backbone interact. energy: -0.089 local terms energy: -96.230075 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -337.950485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.950485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.950485 (E_RNA) where: Base-Base interactions energy: -232.655 where: short stacking energy: -104.813 Base-Backbone interact. energy: -0.108 local terms energy: -105.187350 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -339.807017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.807017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.807017 (E_RNA) where: Base-Base interactions energy: -239.510 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.101 local terms energy: -100.195861 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -30.571 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: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -332.019066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.019066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019066 (E_RNA) where: Base-Base interactions energy: -239.251 where: short stacking energy: -100.178 Base-Backbone interact. energy: -0.001 local terms energy: -92.767546 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -28.998 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -324.828103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.828103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.828103 (E_RNA) where: Base-Base interactions energy: -227.371 where: short stacking energy: -97.815 Base-Backbone interact. energy: -0.089 local terms energy: -97.368519 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -326.783465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.783465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.783465 (E_RNA) where: Base-Base interactions energy: -224.550 where: short stacking energy: -86.976 Base-Backbone interact. energy: 0.514 local terms energy: -102.747410 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -318.821913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.821913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.821913 (E_RNA) where: Base-Base interactions energy: -226.756 where: short stacking energy: -92.761 Base-Backbone interact. energy: -0.036 local terms energy: -92.030742 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -309.685902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.685902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.685902 (E_RNA) where: Base-Base interactions energy: -217.542 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.302 local terms energy: -91.841966 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -23.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -273.202643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.202643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.202643 (E_RNA) where: Base-Base interactions energy: -191.712 where: short stacking energy: -78.823 Base-Backbone interact. energy: -0.063 local terms energy: -81.427233 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -15.773 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -18.302 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: 3 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -175.756449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.756449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.756449 (E_RNA) where: Base-Base interactions energy: -102.361 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.376 local terms energy: -73.019825 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -9.735 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: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -350.573127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.573127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.573127 (E_RNA) where: Base-Base interactions energy: -246.988 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.105 local terms energy: -103.480627 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -25.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -338.543413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.543413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.543413 (E_RNA) where: Base-Base interactions energy: -235.344 where: short stacking energy: -104.835 Base-Backbone interact. energy: 0.222 local terms energy: -103.421047 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -30.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -339.030828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.030828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.030828 (E_RNA) where: Base-Base interactions energy: -233.648 where: short stacking energy: -99.293 Base-Backbone interact. energy: -0.017 local terms energy: -105.365388 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -29.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -332.772378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.772378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.772378 (E_RNA) where: Base-Base interactions energy: -229.524 where: short stacking energy: -95.273 Base-Backbone interact. energy: -0.114 local terms energy: -103.135022 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -318.190668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.190668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.190668 (E_RNA) where: Base-Base interactions energy: -232.646 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.691 local terms energy: -84.853658 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.563 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: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -315.182109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.182109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.182109 (E_RNA) where: Base-Base interactions energy: -222.905 where: short stacking energy: -92.553 Base-Backbone interact. energy: 0.444 local terms energy: -92.721570 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -23.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -315.400331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.400331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.400331 (E_RNA) where: Base-Base interactions energy: -232.677 where: short stacking energy: -101.522 Base-Backbone interact. energy: -0.159 local terms energy: -82.564184 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -309.680177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.680177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.680177 (E_RNA) where: Base-Base interactions energy: -206.462 where: short stacking energy: -82.427 Base-Backbone interact. energy: -0.039 local terms energy: -103.179371 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -26.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -280.343871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.343871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.343871 (E_RNA) where: Base-Base interactions energy: -201.139 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.080 local terms energy: -79.125076 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -174.590507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.590507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.590507 (E_RNA) where: Base-Base interactions energy: -116.515 where: short stacking energy: -51.723 Base-Backbone interact. energy: -0.205 local terms energy: -57.869837 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -0.973 tors. eta vs tors. theta energy: -12.332 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: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -346.284734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.284734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.284734 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -100.323 Base-Backbone interact. energy: -0.437 local terms energy: -100.785665 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -26.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -341.743306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.743306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.743306 (E_RNA) where: Base-Base interactions energy: -239.231 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.001 local terms energy: -102.511315 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -19.278 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -336.760168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.760168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.760168 (E_RNA) where: Base-Base interactions energy: -232.769 where: short stacking energy: -106.793 Base-Backbone interact. energy: -0.105 local terms energy: -103.885798 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -30.493 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -335.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.057194 (E_RNA) where: Base-Base interactions energy: -230.596 where: short stacking energy: -101.027 Base-Backbone interact. energy: -0.029 local terms energy: -104.432123 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -313.116364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.116364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.116364 (E_RNA) where: Base-Base interactions energy: -221.647 where: short stacking energy: -88.891 Base-Backbone interact. energy: -0.243 local terms energy: -91.226265 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -20.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -319.024092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.024092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.024092 (E_RNA) where: Base-Base interactions energy: -216.148 where: short stacking energy: -88.845 Base-Backbone interact. energy: -0.128 local terms energy: -102.748786 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -24.926 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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -316.971489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.971489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.971489 (E_RNA) where: Base-Base interactions energy: -226.257 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.112 local terms energy: -90.603054 where: bonds (distance) C4'-P energy: -13.146 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -291.443195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.443195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.443195 (E_RNA) where: Base-Base interactions energy: -218.825 where: short stacking energy: -76.174 Base-Backbone interact. energy: 0.565 local terms energy: -73.183749 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -291.978972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.978972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.978972 (E_RNA) where: Base-Base interactions energy: -206.174 where: short stacking energy: -88.336 Base-Backbone interact. energy: -0.003 local terms energy: -85.802529 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -27.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -187.271805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.271805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.271805 (E_RNA) where: Base-Base interactions energy: -122.165 where: short stacking energy: -60.520 Base-Backbone interact. energy: -0.086 local terms energy: -65.021536 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -12.645 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -346.120652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.120652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.120652 (E_RNA) where: Base-Base interactions energy: -238.727 where: short stacking energy: -97.067 Base-Backbone interact. energy: -1.259 local terms energy: -106.135169 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -29.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -343.478483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.478483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.478483 (E_RNA) where: Base-Base interactions energy: -248.799 where: short stacking energy: -102.037 Base-Backbone interact. energy: -1.135 local terms energy: -93.544277 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -23.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -339.566702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.566702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.566702 (E_RNA) where: Base-Base interactions energy: -246.250 where: short stacking energy: -96.433 Base-Backbone interact. energy: -0.347 local terms energy: -92.969740 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -10.433 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -29.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -338.678945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.678945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.678945 (E_RNA) where: Base-Base interactions energy: -235.969 where: short stacking energy: -100.839 Base-Backbone interact. energy: -0.000 local terms energy: -102.709973 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -331.805476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.805476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.805476 (E_RNA) where: Base-Base interactions energy: -233.041 where: short stacking energy: -104.581 Base-Backbone interact. energy: -0.000 local terms energy: -98.764038 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -316.701647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.701647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.701647 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -93.919 Base-Backbone interact. energy: -0.028 local terms energy: -91.018675 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -315.003445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.003445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.003445 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -88.827 Base-Backbone interact. energy: -0.205 local terms energy: -85.050847 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -20.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -293.069044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.069044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.069044 (E_RNA) where: Base-Base interactions energy: -208.658 where: short stacking energy: -81.580 Base-Backbone interact. energy: -0.057 local terms energy: -84.353680 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -298.875619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.875619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.875619 (E_RNA) where: Base-Base interactions energy: -221.848 where: short stacking energy: -83.496 Base-Backbone interact. energy: -0.731 local terms energy: -76.296671 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -19.628 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: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -167.821312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.821312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.821312 (E_RNA) where: Base-Base interactions energy: -105.655 where: short stacking energy: -49.874 Base-Backbone interact. energy: -0.249 local terms energy: -61.918002 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -9.865 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: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -350.906030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.906030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.906030 (E_RNA) where: Base-Base interactions energy: -246.000 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.525 local terms energy: -104.380819 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -25.557 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -345.545165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.545165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.545165 (E_RNA) where: Base-Base interactions energy: -248.457 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.364 local terms energy: -96.724651 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -18.296 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: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -326.437017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.437017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.437017 (E_RNA) where: Base-Base interactions energy: -229.711 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.432 local terms energy: -96.294055 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -26.261 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: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -344.899753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.899753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.899753 (E_RNA) where: Base-Base interactions energy: -240.409 where: short stacking energy: -103.335 Base-Backbone interact. energy: -0.286 local terms energy: -104.205153 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -321.105333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.105333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.105333 (E_RNA) where: Base-Base interactions energy: -221.342 where: short stacking energy: -100.095 Base-Backbone interact. energy: -0.110 local terms energy: -99.652998 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -28.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -324.203629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.203629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.203629 (E_RNA) where: Base-Base interactions energy: -228.343 where: short stacking energy: -94.626 Base-Backbone interact. energy: -0.071 local terms energy: -95.789612 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -319.763837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.763837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.763837 (E_RNA) where: Base-Base interactions energy: -226.346 where: short stacking energy: -90.117 Base-Backbone interact. energy: -0.162 local terms energy: -93.256515 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -290.174175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.174175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.174175 (E_RNA) where: Base-Base interactions energy: -206.455 where: short stacking energy: -69.740 Base-Backbone interact. energy: -0.358 local terms energy: -83.361464 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -16.600 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: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -274.610714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.610714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.610714 (E_RNA) where: Base-Base interactions energy: -201.384 where: short stacking energy: -83.838 Base-Backbone interact. energy: 0.242 local terms energy: -73.469178 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -181.017433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.017433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.017433 (E_RNA) where: Base-Base interactions energy: -125.728 where: short stacking energy: -53.845 Base-Backbone interact. energy: 0.685 local terms energy: -55.974202 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -1.720 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: 376 Temperature: 0.900000 Total energy: -347.296125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.296125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.296125 (E_RNA) where: Base-Base interactions energy: -243.451 where: short stacking energy: -100.427 Base-Backbone interact. energy: -0.050 local terms energy: -103.795466 where: bonds (distance) C4'-P energy: -19.455 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -28.348 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: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -345.062512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.062512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.062512 (E_RNA) where: Base-Base interactions energy: -246.261 where: short stacking energy: -90.965 Base-Backbone interact. energy: 0.503 local terms energy: -99.304077 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -340.318554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.318554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.318554 (E_RNA) where: Base-Base interactions energy: -237.188 where: short stacking energy: -105.173 Base-Backbone interact. energy: -3.145 local terms energy: -99.985672 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -31.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -333.837553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.837553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.837553 (E_RNA) where: Base-Base interactions energy: -228.300 where: short stacking energy: -90.530 Base-Backbone interact. energy: -0.318 local terms energy: -105.219906 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -336.472339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.472339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.472339 (E_RNA) where: Base-Base interactions energy: -232.463 where: short stacking energy: -101.257 Base-Backbone interact. energy: -0.328 local terms energy: -103.681137 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -320.596651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.596651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.596651 (E_RNA) where: Base-Base interactions energy: -220.463 where: short stacking energy: -86.433 Base-Backbone interact. energy: -0.046 local terms energy: -100.087619 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -22.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -314.311601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.311601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311601 (E_RNA) where: Base-Base interactions energy: -218.102 where: short stacking energy: -97.508 Base-Backbone interact. energy: -0.028 local terms energy: -96.181687 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -24.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -303.074633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.074633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.074633 (E_RNA) where: Base-Base interactions energy: -220.066 where: short stacking energy: -87.495 Base-Backbone interact. energy: -0.179 local terms energy: -82.830225 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -13.163 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -18.732 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: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -235.165244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.165244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.165244 (E_RNA) where: Base-Base interactions energy: -158.960 where: short stacking energy: -72.060 Base-Backbone interact. energy: -0.544 local terms energy: -75.661932 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -17.591 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: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -276.385288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.385288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.385288 (E_RNA) where: Base-Base interactions energy: -197.198 where: short stacking energy: -80.607 Base-Backbone interact. energy: -0.228 local terms energy: -78.959809 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -18.532 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -341.145228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.145228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.145228 (E_RNA) where: Base-Base interactions energy: -235.645 where: short stacking energy: -92.343 Base-Backbone interact. energy: -0.206 local terms energy: -105.294286 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -349.146520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.146520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.146520 (E_RNA) where: Base-Base interactions energy: -247.288 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.700 local terms energy: -101.158326 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -333.908649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.908649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.908649 (E_RNA) where: Base-Base interactions energy: -228.096 where: short stacking energy: -101.732 Base-Backbone interact. energy: -0.101 local terms energy: -105.711811 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -334.069666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.069666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.069666 (E_RNA) where: Base-Base interactions energy: -239.815 where: short stacking energy: -94.139 Base-Backbone interact. energy: -0.358 local terms energy: -93.896468 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -329.169264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.169264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.169264 (E_RNA) where: Base-Base interactions energy: -226.825 where: short stacking energy: -97.516 Base-Backbone interact. energy: -0.058 local terms energy: -102.286463 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -323.836181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.836181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.836181 (E_RNA) where: Base-Base interactions energy: -235.579 where: short stacking energy: -105.654 Base-Backbone interact. energy: -0.031 local terms energy: -88.226662 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -303.601587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.601587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.601587 (E_RNA) where: Base-Base interactions energy: -226.085 where: short stacking energy: -88.371 Base-Backbone interact. energy: -0.174 local terms energy: -77.342376 where: bonds (distance) C4'-P energy: -12.065 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -310.700352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.700352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.700352 (E_RNA) where: Base-Base interactions energy: -216.715 where: short stacking energy: -86.198 Base-Backbone interact. energy: -0.027 local terms energy: -93.958469 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -25.254 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: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -234.375963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.375963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.375963 (E_RNA) where: Base-Base interactions energy: -160.805 where: short stacking energy: -59.709 Base-Backbone interact. energy: -0.176 local terms energy: -73.394885 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -12.237 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -295.165696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.165696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.165696 (E_RNA) where: Base-Base interactions energy: -211.343 where: short stacking energy: -87.207 Base-Backbone interact. energy: -0.779 local terms energy: -83.043936 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -24.141 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: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -345.741052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.741052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.741052 (E_RNA) where: Base-Base interactions energy: -239.651 where: short stacking energy: -102.424 Base-Backbone interact. energy: -0.338 local terms energy: -105.752044 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -337.873945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.873945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.873945 (E_RNA) where: Base-Base interactions energy: -233.691 where: short stacking energy: -100.043 Base-Backbone interact. energy: -0.003 local terms energy: -104.179644 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -27.169 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -334.571226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.571226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.571226 (E_RNA) where: Base-Base interactions energy: -247.225 where: short stacking energy: -99.729 Base-Backbone interact. energy: -0.141 local terms energy: -87.204900 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -27.377 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: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -333.047306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.047306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.047306 (E_RNA) where: Base-Base interactions energy: -228.372 where: short stacking energy: -96.692 Base-Backbone interact. energy: -0.084 local terms energy: -104.591084 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -26.697 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -317.813082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.813082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.813082 (E_RNA) where: Base-Base interactions energy: -222.425 where: short stacking energy: -96.316 Base-Backbone interact. energy: -0.004 local terms energy: -95.384676 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -326.403311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.403311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.403311 (E_RNA) where: Base-Base interactions energy: -231.578 where: short stacking energy: -104.706 Base-Backbone interact. energy: -0.015 local terms energy: -94.809871 where: bonds (distance) C4'-P energy: -13.282 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -319.598351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.598351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.598351 (E_RNA) where: Base-Base interactions energy: -229.226 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.182 local terms energy: -90.190426 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -323.600044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.600044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.600044 (E_RNA) where: Base-Base interactions energy: -228.554 where: short stacking energy: -105.051 Base-Backbone interact. energy: -0.014 local terms energy: -95.031934 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -30.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -281.708779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.708779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.708779 (E_RNA) where: Base-Base interactions energy: -211.632 where: short stacking energy: -80.611 Base-Backbone interact. energy: -0.336 local terms energy: -69.740992 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -20.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -224.209723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.209723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.209723 (E_RNA) where: Base-Base interactions energy: -147.558 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.028 local terms energy: -76.623567 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -348.112497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.112497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.112497 (E_RNA) where: Base-Base interactions energy: -245.588 where: short stacking energy: -105.299 Base-Backbone interact. energy: -0.002 local terms energy: -102.522482 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -336.118327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.118327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.118327 (E_RNA) where: Base-Base interactions energy: -231.290 where: short stacking energy: -98.943 Base-Backbone interact. energy: -0.596 local terms energy: -104.232260 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -329.866373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.866373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.866373 (E_RNA) where: Base-Base interactions energy: -233.668 where: short stacking energy: -85.865 Base-Backbone interact. energy: -1.949 local terms energy: -94.249105 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -20.626 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: 4, replica: 6 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -315.952852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.952852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.952852 (E_RNA) where: Base-Base interactions energy: -226.073 where: short stacking energy: -93.505 Base-Backbone interact. energy: -1.131 local terms energy: -88.748716 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -325.171161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.171161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.171161 (E_RNA) where: Base-Base interactions energy: -225.148 where: short stacking energy: -102.351 Base-Backbone interact. energy: -0.308 local terms energy: -99.714839 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -320.386298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.386298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.386298 (E_RNA) where: Base-Base interactions energy: -230.788 where: short stacking energy: -91.501 Base-Backbone interact. energy: -0.044 local terms energy: -89.554685 where: bonds (distance) C4'-P energy: -13.943 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -322.344650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.344650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.344650 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.659 local terms energy: -89.342222 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -312.308352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.308352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.308352 (E_RNA) where: Base-Base interactions energy: -218.814 where: short stacking energy: -95.006 Base-Backbone interact. energy: 0.251 local terms energy: -93.744996 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -294.706685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.706685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.706685 (E_RNA) where: Base-Base interactions energy: -202.395 where: short stacking energy: -91.120 Base-Backbone interact. energy: -0.016 local terms energy: -92.295938 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -28.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -230.909137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.909137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.909137 (E_RNA) where: Base-Base interactions energy: -144.206 where: short stacking energy: -73.330 Base-Backbone interact. energy: -0.103 local terms energy: -86.599445 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -17.560 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: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -346.435167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.435167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.435167 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -98.519 Base-Backbone interact. energy: -1.987 local terms energy: -104.193052 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -335.903242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.903242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.903242 (E_RNA) where: Base-Base interactions energy: -244.342 where: short stacking energy: -108.137 Base-Backbone interact. energy: -0.000 local terms energy: -91.560450 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -337.236559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.236559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.236559 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -102.440 Base-Backbone interact. energy: -0.136 local terms energy: -102.344212 where: bonds (distance) C4'-P energy: -15.062 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -331.164255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.164255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.164255 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -101.124 Base-Backbone interact. energy: -0.011 local terms energy: -103.796620 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -325.282233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.282233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.282233 (E_RNA) where: Base-Base interactions energy: -236.011 where: short stacking energy: -97.004 Base-Backbone interact. energy: -0.270 local terms energy: -89.000343 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -314.708851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.708851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.708851 (E_RNA) where: Base-Base interactions energy: -221.594 where: short stacking energy: -98.320 Base-Backbone interact. energy: -0.001 local terms energy: -93.114079 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -24.073 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: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -313.336529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.336529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.336529 (E_RNA) where: Base-Base interactions energy: -220.667 where: short stacking energy: -88.877 Base-Backbone interact. energy: 0.136 local terms energy: -92.805426 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -301.433153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.433153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.433153 (E_RNA) where: Base-Base interactions energy: -222.959 where: short stacking energy: -97.216 Base-Backbone interact. energy: -0.326 local terms energy: -78.148006 where: bonds (distance) C4'-P energy: -9.912 bonds (distance) P-C4' energy: -6.693 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -25.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -268.780066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.780066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.780066 (E_RNA) where: Base-Base interactions energy: -188.829 where: short stacking energy: -74.905 Base-Backbone interact. energy: 0.486 local terms energy: -80.436854 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -19.866 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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -212.287637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.287637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.287637 (E_RNA) where: Base-Base interactions energy: -135.363 where: short stacking energy: -70.538 Base-Backbone interact. energy: -0.199 local terms energy: -76.725748 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -16.334 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -342.829813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.829813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.829813 (E_RNA) where: Base-Base interactions energy: -238.321 where: short stacking energy: -103.587 Base-Backbone interact. energy: -0.557 local terms energy: -103.952115 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -31.458 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -341.727942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.727942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.727942 (E_RNA) where: Base-Base interactions energy: -235.640 where: short stacking energy: -101.402 Base-Backbone interact. energy: -0.535 local terms energy: -105.553063 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -328.664628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.664628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.664628 (E_RNA) where: Base-Base interactions energy: -236.150 where: short stacking energy: -93.938 Base-Backbone interact. energy: -0.250 local terms energy: -92.265085 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -338.915468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.915468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.915468 (E_RNA) where: Base-Base interactions energy: -237.741 where: short stacking energy: -100.858 Base-Backbone interact. energy: -1.333 local terms energy: -99.841862 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -320.653109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.653109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.653109 (E_RNA) where: Base-Base interactions energy: -226.292 where: short stacking energy: -102.038 Base-Backbone interact. energy: -0.066 local terms energy: -94.295526 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -29.331 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: 381 Temperature: 1.150000 Total energy: -322.362698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.362698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.362698 (E_RNA) where: Base-Base interactions energy: -228.182 where: short stacking energy: -97.324 Base-Backbone interact. energy: 0.315 local terms energy: -94.495863 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -313.878639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.878639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.878639 (E_RNA) where: Base-Base interactions energy: -216.074 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.109 local terms energy: -97.695966 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -270.696963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.696963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.696963 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -72.786 Base-Backbone interact. energy: -0.075 local terms energy: -80.786528 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -305.090845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.090845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.090845 (E_RNA) where: Base-Base interactions energy: -214.549 where: short stacking energy: -95.658 Base-Backbone interact. energy: -0.714 local terms energy: -89.828428 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -204.948514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.948514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.948514 (E_RNA) where: Base-Base interactions energy: -135.770 where: short stacking energy: -56.516 Base-Backbone interact. energy: -0.438 local terms energy: -68.740853 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -349.804594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.804594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.804594 (E_RNA) where: Base-Base interactions energy: -246.789 where: short stacking energy: -106.278 Base-Backbone interact. energy: -1.894 local terms energy: -101.120684 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -340.155916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.155916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.155916 (E_RNA) where: Base-Base interactions energy: -239.219 where: short stacking energy: -95.556 Base-Backbone interact. energy: 0.172 local terms energy: -101.108137 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -337.141355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.141355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.141355 (E_RNA) where: Base-Base interactions energy: -236.277 where: short stacking energy: -96.621 Base-Backbone interact. energy: -0.163 local terms energy: -100.700399 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -26.666 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -332.985440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.985440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.985440 (E_RNA) where: Base-Base interactions energy: -234.113 where: short stacking energy: -91.377 Base-Backbone interact. energy: -0.847 local terms energy: -98.024874 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -25.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -330.609262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.609262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.609262 (E_RNA) where: Base-Base interactions energy: -226.760 where: short stacking energy: -96.835 Base-Backbone interact. energy: -0.569 local terms energy: -103.279773 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -30.293 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -319.998142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.998142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.998142 (E_RNA) where: Base-Base interactions energy: -224.148 where: short stacking energy: -97.697 Base-Backbone interact. energy: -0.206 local terms energy: -95.644021 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -27.030 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: 382 Temperature: 1.200000 Total energy: -301.430720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.430720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.430720 (E_RNA) where: Base-Base interactions energy: -214.078 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.435 local terms energy: -86.917496 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -264.896319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.896319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.896319 (E_RNA) where: Base-Base interactions energy: -179.808 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.775 local terms energy: -84.313451 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -23.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -289.238240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.238240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.238240 (E_RNA) where: Base-Base interactions energy: -210.985 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.147 local terms energy: -78.105751 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -9.160 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -236.634565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.634565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.634565 (E_RNA) where: Base-Base interactions energy: -152.438 where: short stacking energy: -68.483 Base-Backbone interact. energy: -0.601 local terms energy: -83.595602 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -12.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -350.123795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.123795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.123795 (E_RNA) where: Base-Base interactions energy: -246.746 where: short stacking energy: -109.819 Base-Backbone interact. energy: -1.060 local terms energy: -102.317924 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -340.952302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.952302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.952302 (E_RNA) where: Base-Base interactions energy: -237.667 where: short stacking energy: -103.958 Base-Backbone interact. energy: -0.003 local terms energy: -103.282540 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -347.044423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.044423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.044423 (E_RNA) where: Base-Base interactions energy: -239.155 where: short stacking energy: -97.117 Base-Backbone interact. energy: -1.071 local terms energy: -106.819052 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -336.583274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.583274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.583274 (E_RNA) where: Base-Base interactions energy: -241.487 where: short stacking energy: -96.663 Base-Backbone interact. energy: 0.109 local terms energy: -95.205360 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -26.657 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: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -318.465562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.465562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.465562 (E_RNA) where: Base-Base interactions energy: -223.964 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.189 local terms energy: -94.312693 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -320.040244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.040244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.040244 (E_RNA) where: Base-Base interactions energy: -222.376 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.078 local terms energy: -97.586759 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -307.449601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.449601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.449601 (E_RNA) where: Base-Base interactions energy: -213.887 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.325 local terms energy: -93.236836 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -258.065693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.065693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.065693 (E_RNA) where: Base-Base interactions energy: -175.045 where: short stacking energy: -73.189 Base-Backbone interact. energy: -0.042 local terms energy: -82.978589 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -20.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -251.877505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.877505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.877505 (E_RNA) where: Base-Base interactions energy: -173.001 where: short stacking energy: -69.985 Base-Backbone interact. energy: -0.130 local terms energy: -78.746781 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -217.248669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.248669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.248669 (E_RNA) where: Base-Base interactions energy: -154.441 where: short stacking energy: -65.311 Base-Backbone interact. energy: -0.840 local terms energy: -61.967835 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -14.475 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -3.122 tors. eta vs tors. theta energy: -13.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -347.308536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.308536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.308536 (E_RNA) where: Base-Base interactions energy: -242.820 where: short stacking energy: -104.602 Base-Backbone interact. energy: -1.319 local terms energy: -103.169876 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -29.657 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -349.167634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.167634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.167634 (E_RNA) where: Base-Base interactions energy: -236.061 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.770 local terms energy: -112.336055 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -335.332077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.332077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.332077 (E_RNA) where: Base-Base interactions energy: -229.991 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.173 local terms energy: -105.167849 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -330.189180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.189180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.189180 (E_RNA) where: Base-Base interactions energy: -233.093 where: short stacking energy: -94.523 Base-Backbone interact. energy: -0.716 local terms energy: -96.380166 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -23.147 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: 5, replica: 5 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -326.166646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.166646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.166646 (E_RNA) where: Base-Base interactions energy: -225.191 where: short stacking energy: -96.061 Base-Backbone interact. energy: 0.253 local terms energy: -101.228400 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -312.827009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.827009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.827009 (E_RNA) where: Base-Base interactions energy: -227.960 where: short stacking energy: -87.784 Base-Backbone interact. energy: -0.558 local terms energy: -84.309453 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -312.757896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.757896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.757896 (E_RNA) where: Base-Base interactions energy: -213.996 where: short stacking energy: -91.135 Base-Backbone interact. energy: -0.193 local terms energy: -98.569121 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -246.940136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.940136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.940136 (E_RNA) where: Base-Base interactions energy: -163.522 where: short stacking energy: -71.032 Base-Backbone interact. energy: -0.135 local terms energy: -83.283220 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -17.411 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: 3 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -234.802805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.802805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.802805 (E_RNA) where: Base-Base interactions energy: -162.851 where: short stacking energy: -63.425 Base-Backbone interact. energy: -0.244 local terms energy: -71.707197 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -15.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -255.481111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.481111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.481111 (E_RNA) where: Base-Base interactions energy: -177.480 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.519 local terms energy: -77.482004 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -20.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -348.036238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.036238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.036238 (E_RNA) where: Base-Base interactions energy: -239.730 where: short stacking energy: -105.260 Base-Backbone interact. energy: -1.092 local terms energy: -107.214352 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -339.996666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.996666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.996666 (E_RNA) where: Base-Base interactions energy: -240.437 where: short stacking energy: -105.089 Base-Backbone interact. energy: -0.004 local terms energy: -99.555497 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -32.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -339.132778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.132778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.132778 (E_RNA) where: Base-Base interactions energy: -235.895 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.294 local terms energy: -102.944158 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -32.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -328.665180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.665180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665180 (E_RNA) where: Base-Base interactions energy: -228.584 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.012 local terms energy: -100.068527 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -313.992904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.992904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.992904 (E_RNA) where: Base-Base interactions energy: -217.371 where: short stacking energy: -87.984 Base-Backbone interact. energy: -0.044 local terms energy: -96.577127 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -19.496 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -320.952193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.952193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.952193 (E_RNA) where: Base-Base interactions energy: -227.252 where: short stacking energy: -92.321 Base-Backbone interact. energy: -0.288 local terms energy: -93.412027 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -313.262543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.262543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.262543 (E_RNA) where: Base-Base interactions energy: -223.496 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.006 local terms energy: -89.761100 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -301.745635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.745635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.745635 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -80.572 Base-Backbone interact. energy: 0.169 local terms energy: -93.975116 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -22.223 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: 385 Temperature: 1.300000 Total energy: -311.070491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.070491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.070491 (E_RNA) where: Base-Base interactions energy: -223.913 where: short stacking energy: -93.460 Base-Backbone interact. energy: -0.849 local terms energy: -86.308657 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -260.958811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.958811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.958811 (E_RNA) where: Base-Base interactions energy: -182.456 where: short stacking energy: -76.391 Base-Backbone interact. energy: 0.742 local terms energy: -79.245545 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -15.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -356.317818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.317818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.317818 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -104.136 Base-Backbone interact. energy: -0.335 local terms energy: -102.690163 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -28.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -351.172284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.172284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.172284 (E_RNA) where: Base-Base interactions energy: -240.393 where: short stacking energy: -103.951 Base-Backbone interact. energy: -0.577 local terms energy: -110.202048 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -335.791738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.791738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.791738 (E_RNA) where: Base-Base interactions energy: -232.125 where: short stacking energy: -95.418 Base-Backbone interact. energy: -0.587 local terms energy: -103.079606 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -332.237030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.237030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237030 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -99.882 Base-Backbone interact. energy: -0.297 local terms energy: -97.739627 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -25.592 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: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -319.351612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.351612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.351612 (E_RNA) where: Base-Base interactions energy: -237.182 where: short stacking energy: -89.461 Base-Backbone interact. energy: -0.181 local terms energy: -81.988799 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -321.438092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.438092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.438092 (E_RNA) where: Base-Base interactions energy: -225.311 where: short stacking energy: -91.963 Base-Backbone interact. energy: -0.419 local terms energy: -95.707987 where: bonds (distance) C4'-P energy: -12.813 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -29.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -319.595235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.595235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.595235 (E_RNA) where: Base-Base interactions energy: -221.126 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.190 local terms energy: -98.279128 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -28.305 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: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -313.899603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.899603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.899603 (E_RNA) where: Base-Base interactions energy: -231.330 where: short stacking energy: -94.105 Base-Backbone interact. energy: -1.173 local terms energy: -81.397308 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -319.520597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.520597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.520597 (E_RNA) where: Base-Base interactions energy: -215.848 where: short stacking energy: -95.505 Base-Backbone interact. energy: 0.884 local terms energy: -104.556433 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -27.980 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: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -311.110571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.110571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.110571 (E_RNA) where: Base-Base interactions energy: -215.649 where: short stacking energy: -88.777 Base-Backbone interact. energy: -0.657 local terms energy: -94.804612 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -30.909 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -348.507722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.507722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.507722 (E_RNA) where: Base-Base interactions energy: -240.293 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.003 local terms energy: -108.212233 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -29.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -340.428007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.428007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.428007 (E_RNA) where: Base-Base interactions energy: -239.374 where: short stacking energy: -98.862 Base-Backbone interact. energy: -0.015 local terms energy: -101.038540 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -339.523816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.523816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.523816 (E_RNA) where: Base-Base interactions energy: -232.816 where: short stacking energy: -99.706 Base-Backbone interact. energy: 1.664 local terms energy: -108.371784 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -28.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -330.728099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.728099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.728099 (E_RNA) where: Base-Base interactions energy: -234.647 where: short stacking energy: -99.173 Base-Backbone interact. energy: -0.002 local terms energy: -96.079144 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -28.044 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -322.882894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.882894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.882894 (E_RNA) where: Base-Base interactions energy: -229.516 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.573 local terms energy: -92.794224 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -24.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -325.174806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.174806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.174806 (E_RNA) where: Base-Base interactions energy: -229.296 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.001 local terms energy: -95.877950 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -30.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -314.040947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.040947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.040947 (E_RNA) where: Base-Base interactions energy: -217.282 where: short stacking energy: -93.655 Base-Backbone interact. energy: -0.295 local terms energy: -96.463757 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -30.030 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: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -303.171299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.171299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.171299 (E_RNA) where: Base-Base interactions energy: -215.313 where: short stacking energy: -92.741 Base-Backbone interact. energy: -0.336 local terms energy: -87.522337 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -22.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -291.063649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.063649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.063649 (E_RNA) where: Base-Base interactions energy: -207.986 where: short stacking energy: -80.883 Base-Backbone interact. energy: 1.267 local terms energy: -84.344244 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -22.141 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: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -288.783290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.783290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.783290 (E_RNA) where: Base-Base interactions energy: -212.455 where: short stacking energy: -93.593 Base-Backbone interact. energy: -0.126 local terms energy: -76.202831 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -340.888496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.888496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.888496 (E_RNA) where: Base-Base interactions energy: -237.464 where: short stacking energy: -96.495 Base-Backbone interact. energy: -0.139 local terms energy: -103.286214 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -337.874187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.874187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.874187 (E_RNA) where: Base-Base interactions energy: -234.892 where: short stacking energy: -93.154 Base-Backbone interact. energy: 0.303 local terms energy: -103.284540 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -28.505 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: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -340.098517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.098517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.098517 (E_RNA) where: Base-Base interactions energy: -236.179 where: short stacking energy: -105.149 Base-Backbone interact. energy: -0.007 local terms energy: -103.913245 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -30.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -339.000736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.000736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.000736 (E_RNA) where: Base-Base interactions energy: -239.258 where: short stacking energy: -104.277 Base-Backbone interact. energy: -0.331 local terms energy: -99.412193 where: bonds (distance) C4'-P energy: -10.381 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -29.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -325.038687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.038687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.038687 (E_RNA) where: Base-Base interactions energy: -236.235 where: short stacking energy: -89.312 Base-Backbone interact. energy: -1.527 local terms energy: -87.275918 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -302.791528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.791528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.791528 (E_RNA) where: Base-Base interactions energy: -217.139 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.041 local terms energy: -85.611596 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -316.136336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.136336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.136336 (E_RNA) where: Base-Base interactions energy: -222.670 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.206 local terms energy: -93.260398 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -312.190418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.190418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.190418 (E_RNA) where: Base-Base interactions energy: -226.881 where: short stacking energy: -85.364 Base-Backbone interact. energy: 0.375 local terms energy: -85.684001 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -274.375862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.375862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.375862 (E_RNA) where: Base-Base interactions energy: -177.883 where: short stacking energy: -82.658 Base-Backbone interact. energy: -0.032 local terms energy: -96.461224 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -24.898 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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -290.338079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.338079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.338079 (E_RNA) where: Base-Base interactions energy: -204.394 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.087 local terms energy: -85.857276 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -339.235451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.235451 (E_RNA) where: Base-Base interactions energy: -235.636 where: short stacking energy: -96.076 Base-Backbone interact. energy: -0.380 local terms energy: -103.219582 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -346.119518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.119518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.119518 (E_RNA) where: Base-Base interactions energy: -243.035 where: short stacking energy: -106.420 Base-Backbone interact. energy: -0.002 local terms energy: -103.082228 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -340.317080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.317080 (E_RNA) where: Base-Base interactions energy: -239.071 where: short stacking energy: -85.056 Base-Backbone interact. energy: -1.282 local terms energy: -99.963275 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -27.223 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -331.195270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.195270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.195270 (E_RNA) where: Base-Base interactions energy: -235.749 where: short stacking energy: -94.479 Base-Backbone interact. energy: 1.326 local terms energy: -96.773006 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -324.726698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.726698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.726698 (E_RNA) where: Base-Base interactions energy: -230.101 where: short stacking energy: -93.990 Base-Backbone interact. energy: -0.399 local terms energy: -94.226448 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -29.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -320.184948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.184948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.184948 (E_RNA) where: Base-Base interactions energy: -223.817 where: short stacking energy: -105.388 Base-Backbone interact. energy: -0.065 local terms energy: -96.302788 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -28.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -279.530577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.530577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.530577 (E_RNA) where: Base-Base interactions energy: -193.015 where: short stacking energy: -86.954 Base-Backbone interact. energy: -0.293 local terms energy: -86.223005 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -269.647207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.647207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.647207 (E_RNA) where: Base-Base interactions energy: -184.448 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.025 local terms energy: -85.174324 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -299.175222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.175222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.175222 (E_RNA) where: Base-Base interactions energy: -220.024 where: short stacking energy: -87.570 Base-Backbone interact. energy: -0.114 local terms energy: -79.037229 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -264.734292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.734292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.734292 (E_RNA) where: Base-Base interactions energy: -182.231 where: short stacking energy: -83.016 Base-Backbone interact. energy: -1.765 local terms energy: -80.738295 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -351.146897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.146897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.146897 (E_RNA) where: Base-Base interactions energy: -259.122 where: short stacking energy: -96.446 Base-Backbone interact. energy: -0.399 local terms energy: -91.626043 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -336.780591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.780591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.780591 (E_RNA) where: Base-Base interactions energy: -242.462 where: short stacking energy: -91.309 Base-Backbone interact. energy: -0.177 local terms energy: -94.142423 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -23.733 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -334.947943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947943 (E_RNA) where: Base-Base interactions energy: -235.948 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.070 local terms energy: -98.930309 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -338.350297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.350297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.350297 (E_RNA) where: Base-Base interactions energy: -239.979 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.524 local terms energy: -97.848128 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -24.775 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: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -326.047844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.047844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.047844 (E_RNA) where: Base-Base interactions energy: -235.126 where: short stacking energy: -80.849 Base-Backbone interact. energy: -0.899 local terms energy: -90.022722 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -20.475 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: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -314.795652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.795652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.795652 (E_RNA) where: Base-Base interactions energy: -215.900 where: short stacking energy: -95.293 Base-Backbone interact. energy: -0.201 local terms energy: -98.694720 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -23.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -296.202179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.202179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.202179 (E_RNA) where: Base-Base interactions energy: -198.191 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.001 local terms energy: -98.010242 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -274.906358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.906358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.906358 (E_RNA) where: Base-Base interactions energy: -187.261 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.026 local terms energy: -87.619025 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -22.618 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: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -302.526459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.526459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.526459 (E_RNA) where: Base-Base interactions energy: -214.945 where: short stacking energy: -82.287 Base-Backbone interact. energy: -0.166 local terms energy: -87.415601 where: bonds (distance) C4'-P energy: -14.304 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -313.924783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.924783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.924783 (E_RNA) where: Base-Base interactions energy: -223.763 where: short stacking energy: -88.904 Base-Backbone interact. energy: -0.088 local terms energy: -90.074409 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -362.393740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.393740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.393740 (E_RNA) where: Base-Base interactions energy: -252.635 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.069 local terms energy: -109.688794 where: bonds (distance) C4'-P energy: -19.678 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -29.322 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: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -342.340240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.340240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.340240 (E_RNA) where: Base-Base interactions energy: -237.773 where: short stacking energy: -95.995 Base-Backbone interact. energy: -0.148 local terms energy: -104.419075 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -330.553291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.553291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.553291 (E_RNA) where: Base-Base interactions energy: -234.435 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.057 local terms energy: -96.060609 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -22.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -332.304667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.304667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.304667 (E_RNA) where: Base-Base interactions energy: -228.936 where: short stacking energy: -102.371 Base-Backbone interact. energy: -0.027 local terms energy: -103.342261 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -324.994610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.994610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.994610 (E_RNA) where: Base-Base interactions energy: -235.216 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.501 local terms energy: -89.276842 where: bonds (distance) C4'-P energy: -15.210 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -19.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -314.857215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.857215 (E_RNA) where: Base-Base interactions energy: -223.660 where: short stacking energy: -96.817 Base-Backbone interact. energy: -0.025 local terms energy: -91.171723 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -319.406809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.406809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.406809 (E_RNA) where: Base-Base interactions energy: -225.848 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.075 local terms energy: -93.483366 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -27.065 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -301.480300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.480300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.480300 (E_RNA) where: Base-Base interactions energy: -207.805 where: short stacking energy: -80.286 Base-Backbone interact. energy: -0.275 local terms energy: -93.400679 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -274.309411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.309411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.309411 (E_RNA) where: Base-Base interactions energy: -187.880 where: short stacking energy: -80.198 Base-Backbone interact. energy: -0.403 local terms energy: -86.026821 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -16.939 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: 391 Temperature: 1.350000 Total energy: -290.203505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.203505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.203505 (E_RNA) where: Base-Base interactions energy: -199.515 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.081 local terms energy: -90.607209 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -345.680868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.680868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.680868 (E_RNA) where: Base-Base interactions energy: -246.164 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.218 local terms energy: -99.298878 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -343.492626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.492626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.492626 (E_RNA) where: Base-Base interactions energy: -238.470 where: short stacking energy: -94.343 Base-Backbone interact. energy: -1.188 local terms energy: -103.834861 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -334.759986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.759986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.759986 (E_RNA) where: Base-Base interactions energy: -239.650 where: short stacking energy: -107.485 Base-Backbone interact. energy: -0.433 local terms energy: -94.676985 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -19.072 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -26.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -328.506844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.506844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.506844 (E_RNA) where: Base-Base interactions energy: -233.846 where: short stacking energy: -96.467 Base-Backbone interact. energy: -0.133 local terms energy: -94.528039 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -324.513440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.513440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.513440 (E_RNA) where: Base-Base interactions energy: -224.720 where: short stacking energy: -97.925 Base-Backbone interact. energy: -0.043 local terms energy: -99.750194 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -321.774847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.774847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.774847 (E_RNA) where: Base-Base interactions energy: -225.520 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.078 local terms energy: -96.176778 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -310.842621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.842621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.842621 (E_RNA) where: Base-Base interactions energy: -218.403 where: short stacking energy: -97.573 Base-Backbone interact. energy: -0.298 local terms energy: -92.141445 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -29.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -300.979029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.979029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.979029 (E_RNA) where: Base-Base interactions energy: -213.134 where: short stacking energy: -97.423 Base-Backbone interact. energy: -0.017 local terms energy: -87.828557 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -273.860921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.860921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.860921 (E_RNA) where: Base-Base interactions energy: -199.557 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.381 local terms energy: -73.922281 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -7.487 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -19.265 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: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -262.416001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.416001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.416001 (E_RNA) where: Base-Base interactions energy: -178.950 where: short stacking energy: -70.323 Base-Backbone interact. energy: -0.961 local terms energy: -82.504873 where: bonds (distance) C4'-P energy: -13.662 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -22.125 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: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -349.009301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.009301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.009301 (E_RNA) where: Base-Base interactions energy: -244.582 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.046 local terms energy: -104.381510 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -26.774 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: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -342.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.791393 (E_RNA) where: Base-Base interactions energy: -237.546 where: short stacking energy: -103.818 Base-Backbone interact. energy: 0.505 local terms energy: -105.750882 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -337.881764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.881764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.881764 (E_RNA) where: Base-Base interactions energy: -239.883 where: short stacking energy: -93.818 Base-Backbone interact. energy: -0.347 local terms energy: -97.652075 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -22.594 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: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -334.964469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.964469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.964469 (E_RNA) where: Base-Base interactions energy: -232.000 where: short stacking energy: -101.423 Base-Backbone interact. energy: -0.239 local terms energy: -102.725711 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -336.255231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.255231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.255231 (E_RNA) where: Base-Base interactions energy: -228.179 where: short stacking energy: -96.249 Base-Backbone interact. energy: -0.590 local terms energy: -107.486318 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -32.232 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: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -317.150863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.150863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.150863 (E_RNA) where: Base-Base interactions energy: -231.815 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.831 local terms energy: -84.504797 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -25.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -311.605019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.605019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.605019 (E_RNA) where: Base-Base interactions energy: -218.782 where: short stacking energy: -87.977 Base-Backbone interact. energy: -0.090 local terms energy: -92.732835 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -271.280863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.280863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.280863 (E_RNA) where: Base-Base interactions energy: -188.905 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.445 local terms energy: -81.931369 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -16.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -293.156280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.156280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.156280 (E_RNA) where: Base-Base interactions energy: -211.142 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.018 local terms energy: -81.996562 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -9.653 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -271.799959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.799959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.799959 (E_RNA) where: Base-Base interactions energy: -199.882 where: short stacking energy: -73.327 Base-Backbone interact. energy: -0.161 local terms energy: -71.756750 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -7.791 tors. eta vs tors. theta energy: -16.101 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: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -344.541895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.541895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.541895 (E_RNA) where: Base-Base interactions energy: -244.177 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.223 local terms energy: -100.141656 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -341.623179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.623179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.623179 (E_RNA) where: Base-Base interactions energy: -237.429 where: short stacking energy: -108.239 Base-Backbone interact. energy: -0.000 local terms energy: -104.193892 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -335.628971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.628971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.628971 (E_RNA) where: Base-Base interactions energy: -233.909 where: short stacking energy: -102.672 Base-Backbone interact. energy: -0.027 local terms energy: -101.692426 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -28.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -330.731972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.731972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.731972 (E_RNA) where: Base-Base interactions energy: -242.658 where: short stacking energy: -94.610 Base-Backbone interact. energy: 0.064 local terms energy: -88.138219 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -21.653 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -335.034437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.034437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.034437 (E_RNA) where: Base-Base interactions energy: -232.424 where: short stacking energy: -99.542 Base-Backbone interact. energy: -0.554 local terms energy: -102.056528 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -324.025653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.025653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.025653 (E_RNA) where: Base-Base interactions energy: -226.806 where: short stacking energy: -101.686 Base-Backbone interact. energy: -0.017 local terms energy: -97.202676 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -317.412969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.412969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.412969 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -98.049 Base-Backbone interact. energy: -0.012 local terms energy: -88.062260 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -29.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -271.663668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.663668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.663668 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.311 local terms energy: -86.247976 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -21.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -268.623656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.623656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.623656 (E_RNA) where: Base-Base interactions energy: -199.474 where: short stacking energy: -67.783 Base-Backbone interact. energy: -0.253 local terms energy: -68.897356 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -11.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -275.818345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.818345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.818345 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -83.109 Base-Backbone interact. energy: 0.256 local terms energy: -70.775699 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -4.112 tors. eta vs tors. theta energy: -18.026 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: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -346.732426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.732426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.732426 (E_RNA) where: Base-Base interactions energy: -242.403 where: short stacking energy: -106.154 Base-Backbone interact. energy: -1.476 local terms energy: -102.853465 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -340.134507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.134507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.134507 (E_RNA) where: Base-Base interactions energy: -240.025 where: short stacking energy: -107.140 Base-Backbone interact. energy: -0.010 local terms energy: -100.098696 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -340.040366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.040366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.040366 (E_RNA) where: Base-Base interactions energy: -238.374 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.244 local terms energy: -101.422110 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -330.380593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.380593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.380593 (E_RNA) where: Base-Base interactions energy: -232.868 where: short stacking energy: -90.718 Base-Backbone interact. energy: -0.153 local terms energy: -97.359329 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -29.169 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -329.613140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.613140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.613140 (E_RNA) where: Base-Base interactions energy: -234.401 where: short stacking energy: -95.084 Base-Backbone interact. energy: -1.102 local terms energy: -94.110017 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -26.303 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: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -312.378345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.378345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.378345 (E_RNA) where: Base-Base interactions energy: -217.541 where: short stacking energy: -86.768 Base-Backbone interact. energy: -0.013 local terms energy: -94.824846 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -327.555596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555596 (E_RNA) where: Base-Base interactions energy: -224.894 where: short stacking energy: -99.837 Base-Backbone interact. energy: -0.024 local terms energy: -102.637493 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -280.197226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.197226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.197226 (E_RNA) where: Base-Base interactions energy: -199.200 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.075 local terms energy: -80.922601 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -15.711 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -265.209161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.209161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.209161 (E_RNA) where: Base-Base interactions energy: -182.972 where: short stacking energy: -69.129 Base-Backbone interact. energy: -0.035 local terms energy: -82.202337 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -19.013 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: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -243.872931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.872931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.872931 (E_RNA) where: Base-Base interactions energy: -155.692 where: short stacking energy: -78.112 Base-Backbone interact. energy: -0.013 local terms energy: -88.168115 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -349.308829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.308829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.308829 (E_RNA) where: Base-Base interactions energy: -243.664 where: short stacking energy: -101.588 Base-Backbone interact. energy: -0.077 local terms energy: -105.568677 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -335.154536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.154536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.154536 (E_RNA) where: Base-Base interactions energy: -241.327 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.640 local terms energy: -93.187717 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -23.458 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: 396 Temperature: 1.000000 Total energy: -336.326943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.326943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.326943 (E_RNA) where: Base-Base interactions energy: -232.511 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.003 local terms energy: -103.812493 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -33.286 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -327.681150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.681150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.681150 (E_RNA) where: Base-Base interactions energy: -232.978 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.050 local terms energy: -94.653119 where: bonds (distance) C4'-P energy: -11.633 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -328.138475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.138475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.138475 (E_RNA) where: Base-Base interactions energy: -239.028 where: short stacking energy: -95.177 Base-Backbone interact. energy: -0.164 local terms energy: -88.946578 where: bonds (distance) C4'-P energy: -14.399 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -327.213289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.213289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.213289 (E_RNA) where: Base-Base interactions energy: -231.886 where: short stacking energy: -93.201 Base-Backbone interact. energy: -0.845 local terms energy: -94.481762 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -24.819 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: 396 Temperature: 1.200000 Total energy: -308.782636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.782636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.782636 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -88.153 Base-Backbone interact. energy: -1.016 local terms energy: -93.864661 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -308.063080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.063080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.063080 (E_RNA) where: Base-Base interactions energy: -219.233 where: short stacking energy: -94.255 Base-Backbone interact. energy: -0.116 local terms energy: -88.714717 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -284.694025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.694025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.694025 (E_RNA) where: Base-Base interactions energy: -196.733 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.300 local terms energy: -87.660154 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -220.942462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.942462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.942462 (E_RNA) where: Base-Base interactions energy: -148.942 where: short stacking energy: -63.274 Base-Backbone interact. energy: -0.400 local terms energy: -71.601061 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -8.535 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: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -339.606495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.606495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.606495 (E_RNA) where: Base-Base interactions energy: -234.606 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.031 local terms energy: -104.969901 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -29.408 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -339.062921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.062921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.062921 (E_RNA) where: Base-Base interactions energy: -234.003 where: short stacking energy: -102.903 Base-Backbone interact. energy: -0.043 local terms energy: -105.017429 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -333.138068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.138068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.138068 (E_RNA) where: Base-Base interactions energy: -232.235 where: short stacking energy: -91.072 Base-Backbone interact. energy: -0.047 local terms energy: -100.856663 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -328.862987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.862987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.862987 (E_RNA) where: Base-Base interactions energy: -235.020 where: short stacking energy: -92.926 Base-Backbone interact. energy: -0.065 local terms energy: -93.777844 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -21.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -330.484296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.484296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.484296 (E_RNA) where: Base-Base interactions energy: -235.014 where: short stacking energy: -99.701 Base-Backbone interact. energy: -0.134 local terms energy: -95.336641 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -24.919 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: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -321.715055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.715055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.715055 (E_RNA) where: Base-Base interactions energy: -218.816 where: short stacking energy: -92.861 Base-Backbone interact. energy: -0.008 local terms energy: -102.890760 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -14.583 tors. eta vs tors. theta energy: -31.359 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: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -299.132624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.132624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.132624 (E_RNA) where: Base-Base interactions energy: -203.020 where: short stacking energy: -89.965 Base-Backbone interact. energy: 1.159 local terms energy: -97.271790 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -305.339908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.339908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.339908 (E_RNA) where: Base-Base interactions energy: -217.819 where: short stacking energy: -94.313 Base-Backbone interact. energy: -0.317 local terms energy: -87.203640 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -24.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -310.031129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.031129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.031129 (E_RNA) where: Base-Base interactions energy: -217.853 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.284 local terms energy: -91.894254 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -248.655492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.655492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.655492 (E_RNA) where: Base-Base interactions energy: -187.423 where: short stacking energy: -69.096 Base-Backbone interact. energy: -0.219 local terms energy: -61.014103 where: bonds (distance) C4'-P energy: -5.288 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -7.331 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -340.898340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.898340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.898340 (E_RNA) where: Base-Base interactions energy: -233.483 where: short stacking energy: -98.705 Base-Backbone interact. energy: -1.457 local terms energy: -105.957700 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.146 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -337.160151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.160151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.160151 (E_RNA) where: Base-Base interactions energy: -238.916 where: short stacking energy: -108.518 Base-Backbone interact. energy: -0.008 local terms energy: -98.236177 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -15.056 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -337.844810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.844810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.844810 (E_RNA) where: Base-Base interactions energy: -232.906 where: short stacking energy: -90.773 Base-Backbone interact. energy: -1.475 local terms energy: -103.463506 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -28.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -330.051378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.051378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.051378 (E_RNA) where: Base-Base interactions energy: -236.564 where: short stacking energy: -98.121 Base-Backbone interact. energy: -0.005 local terms energy: -93.482445 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -320.307894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.307894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.307894 (E_RNA) where: Base-Base interactions energy: -223.594 where: short stacking energy: -96.730 Base-Backbone interact. energy: 1.712 local terms energy: -98.425799 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -325.952047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.952047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.952047 (E_RNA) where: Base-Base interactions energy: -229.491 where: short stacking energy: -102.629 Base-Backbone interact. energy: -0.039 local terms energy: -96.421953 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -31.753 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -315.624869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.624869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.624869 (E_RNA) where: Base-Base interactions energy: -224.380 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.020 local terms energy: -91.224810 where: bonds (distance) C4'-P energy: -13.381 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -309.472806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.472806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.472806 (E_RNA) where: Base-Base interactions energy: -227.042 where: short stacking energy: -97.222 Base-Backbone interact. energy: -0.703 local terms energy: -81.727466 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -261.346477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.346477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346477 (E_RNA) where: Base-Base interactions energy: -187.277 where: short stacking energy: -83.868 Base-Backbone interact. energy: -0.541 local terms energy: -73.527985 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -17.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -300.016597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.016597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.016597 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -82.538 Base-Backbone interact. energy: -0.189 local terms energy: -94.899965 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -353.712780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.712780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.712780 (E_RNA) where: Base-Base interactions energy: -245.305 where: short stacking energy: -106.440 Base-Backbone interact. energy: -0.576 local terms energy: -107.831689 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -340.622685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.622685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.622685 (E_RNA) where: Base-Base interactions energy: -245.760 where: short stacking energy: -106.228 Base-Backbone interact. energy: -0.129 local terms energy: -94.733525 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -16.108 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -27.020 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: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -333.600995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.600995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.600995 (E_RNA) where: Base-Base interactions energy: -232.030 where: short stacking energy: -94.419 Base-Backbone interact. energy: -1.152 local terms energy: -100.418622 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -23.258 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: 4, replica: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -342.637825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.637825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.637825 (E_RNA) where: Base-Base interactions energy: -235.387 where: short stacking energy: -104.042 Base-Backbone interact. energy: -0.080 local terms energy: -107.170528 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -323.756009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.756009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.756009 (E_RNA) where: Base-Base interactions energy: -229.673 where: short stacking energy: -87.461 Base-Backbone interact. energy: -0.172 local terms energy: -93.911034 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -320.734735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.734735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.734735 (E_RNA) where: Base-Base interactions energy: -218.833 where: short stacking energy: -98.663 Base-Backbone interact. energy: -0.082 local terms energy: -101.819953 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -319.491907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.491907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.491907 (E_RNA) where: Base-Base interactions energy: -233.862 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.101 local terms energy: -85.528638 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -23.182 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -307.438903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.438903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.438903 (E_RNA) where: Base-Base interactions energy: -219.929 where: short stacking energy: -88.838 Base-Backbone interact. energy: -0.073 local terms energy: -87.437069 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -293.283419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.283419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.283419 (E_RNA) where: Base-Base interactions energy: -213.837 where: short stacking energy: -88.605 Base-Backbone interact. energy: -0.005 local terms energy: -79.441603 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -293.630692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.630692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.630692 (E_RNA) where: Base-Base interactions energy: -207.847 where: short stacking energy: -88.545 Base-Backbone interact. energy: -0.057 local terms energy: -85.726474 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -343.116536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.116536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.116536 (E_RNA) where: Base-Base interactions energy: -242.191 where: short stacking energy: -108.833 Base-Backbone interact. energy: -0.012 local terms energy: -100.913933 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -336.728076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.728076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.728076 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -94.311 Base-Backbone interact. energy: -0.065 local terms energy: -108.070915 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -24.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -337.946554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.946554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.946554 (E_RNA) where: Base-Base interactions energy: -239.993 where: short stacking energy: -109.888 Base-Backbone interact. energy: 0.174 local terms energy: -98.127618 where: bonds (distance) C4'-P energy: -15.724 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -329.832711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.832711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.832711 (E_RNA) where: Base-Base interactions energy: -238.962 where: short stacking energy: -97.079 Base-Backbone interact. energy: -0.470 local terms energy: -90.400357 where: bonds (distance) C4'-P energy: -13.275 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -324.982748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.982748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.982748 (E_RNA) where: Base-Base interactions energy: -221.359 where: short stacking energy: -102.401 Base-Backbone interact. energy: -0.312 local terms energy: -103.311922 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -29.901 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: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -308.324467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.324467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.324467 (E_RNA) where: Base-Base interactions energy: -219.924 where: short stacking energy: -88.155 Base-Backbone interact. energy: -0.199 local terms energy: -88.201460 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -309.547223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.547223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.547223 (E_RNA) where: Base-Base interactions energy: -214.738 where: short stacking energy: -83.611 Base-Backbone interact. energy: -0.106 local terms energy: -94.703120 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -23.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -303.379550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.379550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.379550 (E_RNA) where: Base-Base interactions energy: -205.795 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.090 local terms energy: -97.493830 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -269.346425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.346425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.346425 (E_RNA) where: Base-Base interactions energy: -181.617 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.187 local terms energy: -87.542085 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -21.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -292.133998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.133998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.133998 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.179 local terms energy: -85.672789 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -24.178 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -343.226421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.226421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.226421 (E_RNA) where: Base-Base interactions energy: -234.536 where: short stacking energy: -100.062 Base-Backbone interact. energy: -1.328 local terms energy: -107.363040 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -340.356472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.356472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.356472 (E_RNA) where: Base-Base interactions energy: -239.209 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.006 local terms energy: -101.141682 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -25.992 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: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -334.883418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.883418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.883418 (E_RNA) where: Base-Base interactions energy: -232.841 where: short stacking energy: -105.717 Base-Backbone interact. energy: -0.016 local terms energy: -102.026099 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -333.909368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.909368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.909368 (E_RNA) where: Base-Base interactions energy: -237.663 where: short stacking energy: -92.201 Base-Backbone interact. energy: -0.472 local terms energy: -95.774782 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -25.198 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: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -321.760728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.760728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.760728 (E_RNA) where: Base-Base interactions energy: -231.307 where: short stacking energy: -95.749 Base-Backbone interact. energy: -0.176 local terms energy: -90.278311 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -15.327 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -322.965553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.965553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.965553 (E_RNA) where: Base-Base interactions energy: -233.591 where: short stacking energy: -103.226 Base-Backbone interact. energy: -0.103 local terms energy: -89.271957 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -27.530 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: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -308.356066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.356066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.356066 (E_RNA) where: Base-Base interactions energy: -212.562 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.004 local terms energy: -95.790154 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -284.802140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.802140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.802140 (E_RNA) where: Base-Base interactions energy: -214.844 where: short stacking energy: -78.758 Base-Backbone interact. energy: -0.166 local terms energy: -69.791730 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -2.569 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -259.573129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.573129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.573129 (E_RNA) where: Base-Base interactions energy: -185.023 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.141 local terms energy: -74.409457 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -267.730337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.730337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.730337 (E_RNA) where: Base-Base interactions energy: -195.915 where: short stacking energy: -81.041 Base-Backbone interact. energy: 0.174 local terms energy: -71.989336 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -17.382 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: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -349.573424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.573424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.573424 (E_RNA) where: Base-Base interactions energy: -234.452 where: short stacking energy: -99.668 Base-Backbone interact. energy: -0.000 local terms energy: -115.120680 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -31.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -347.356791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.356791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.356791 (E_RNA) where: Base-Base interactions energy: -247.559 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.018 local terms energy: -99.780252 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -26.558 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: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -337.363318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.363318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.363318 (E_RNA) where: Base-Base interactions energy: -237.675 where: short stacking energy: -103.386 Base-Backbone interact. energy: -0.020 local terms energy: -99.669095 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -26.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -329.843675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.843675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.843675 (E_RNA) where: Base-Base interactions energy: -236.963 where: short stacking energy: -94.907 Base-Backbone interact. energy: -0.323 local terms energy: -92.558235 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -24.669 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: 402 Temperature: 1.100000 Total energy: -333.209680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.209680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.209680 (E_RNA) where: Base-Base interactions energy: -238.707 where: short stacking energy: -98.531 Base-Backbone interact. energy: -0.019 local terms energy: -94.483409 where: bonds (distance) C4'-P energy: -7.993 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -27.873 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: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -316.227162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.227162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.227162 (E_RNA) where: Base-Base interactions energy: -224.096 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.225 local terms energy: -91.905408 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -282.475411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.475411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.475411 (E_RNA) where: Base-Base interactions energy: -189.407 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.169 local terms energy: -92.899578 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -315.430863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.430863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.430863 (E_RNA) where: Base-Base interactions energy: -221.443 where: short stacking energy: -92.493 Base-Backbone interact. energy: -0.110 local terms energy: -93.877687 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -297.558645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.558645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.558645 (E_RNA) where: Base-Base interactions energy: -211.549 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.554 local terms energy: -85.455684 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -255.090147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.090147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.090147 (E_RNA) where: Base-Base interactions energy: -171.678 where: short stacking energy: -68.050 Base-Backbone interact. energy: -0.218 local terms energy: -83.194095 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -18.578 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: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -348.615412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.615412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.615412 (E_RNA) where: Base-Base interactions energy: -244.251 where: short stacking energy: -106.134 Base-Backbone interact. energy: -0.628 local terms energy: -103.736730 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -337.540267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.540267 (E_RNA) where: Base-Base interactions energy: -235.044 where: short stacking energy: -89.525 Base-Backbone interact. energy: -1.285 local terms energy: -101.211481 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -335.080980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.080980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.080980 (E_RNA) where: Base-Base interactions energy: -235.868 where: short stacking energy: -99.426 Base-Backbone interact. energy: -0.205 local terms energy: -99.008284 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -339.327892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.327892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.327892 (E_RNA) where: Base-Base interactions energy: -241.457 where: short stacking energy: -111.163 Base-Backbone interact. energy: -0.004 local terms energy: -97.866692 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -30.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -319.072071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.072071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.072071 (E_RNA) where: Base-Base interactions energy: -227.146 where: short stacking energy: -101.104 Base-Backbone interact. energy: 1.522 local terms energy: -93.447809 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -9.705 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -32.478 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: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -315.478658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.478658 (E_RNA) where: Base-Base interactions energy: -218.216 where: short stacking energy: -87.070 Base-Backbone interact. energy: -0.782 local terms energy: -96.480626 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -313.459451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.459451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.459451 (E_RNA) where: Base-Base interactions energy: -225.746 where: short stacking energy: -88.624 Base-Backbone interact. energy: -0.414 local terms energy: -87.300190 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -299.771908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.771908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.771908 (E_RNA) where: Base-Base interactions energy: -215.688 where: short stacking energy: -82.643 Base-Backbone interact. energy: 1.536 local terms energy: -85.619842 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -20.309 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: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -247.411212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.411212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.411212 (E_RNA) where: Base-Base interactions energy: -175.428 where: short stacking energy: -78.886 Base-Backbone interact. energy: -1.043 local terms energy: -70.940819 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -12.917 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -5.281 tors. eta vs tors. theta energy: -17.065 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: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -288.399857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.399857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.399857 (E_RNA) where: Base-Base interactions energy: -203.442 where: short stacking energy: -78.025 Base-Backbone interact. energy: 0.156 local terms energy: -85.114377 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -20.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -350.392963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.392963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.392963 (E_RNA) where: Base-Base interactions energy: -244.450 where: short stacking energy: -96.691 Base-Backbone interact. energy: -0.766 local terms energy: -105.177580 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -27.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -339.336295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.336295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.336295 (E_RNA) where: Base-Base interactions energy: -239.845 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.110 local terms energy: -99.381622 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -20.264 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -337.856296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.856296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.856296 (E_RNA) where: Base-Base interactions energy: -235.706 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.450 local terms energy: -101.699782 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -329.898021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.898021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.898021 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -93.688 Base-Backbone interact. energy: -0.089 local terms energy: -101.341891 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -323.676634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.676634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.676634 (E_RNA) where: Base-Base interactions energy: -231.018 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.200 local terms energy: -92.458797 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -22.402 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: 6, replica: 8 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -315.087910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.087910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.087910 (E_RNA) where: Base-Base interactions energy: -215.885 where: short stacking energy: -91.730 Base-Backbone interact. energy: -0.089 local terms energy: -99.114158 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -308.852072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.852072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.852072 (E_RNA) where: Base-Base interactions energy: -225.177 where: short stacking energy: -95.843 Base-Backbone interact. energy: -0.015 local terms energy: -83.660250 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -13.590 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -28.516 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: 404 Temperature: 1.250000 Total energy: -309.389827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.389827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.389827 (E_RNA) where: Base-Base interactions energy: -224.070 where: short stacking energy: -86.438 Base-Backbone interact. energy: -0.196 local terms energy: -85.124210 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -20.302 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: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -266.050600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.050600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.050600 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.516 local terms energy: -73.928717 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -11.111 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -268.927425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.927425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.927425 (E_RNA) where: Base-Base interactions energy: -185.544 where: short stacking energy: -81.942 Base-Backbone interact. energy: -0.245 local terms energy: -83.138498 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -21.763 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: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -348.101102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.101102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.101102 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.217 local terms energy: -111.760052 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -33.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -348.016859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.016859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.016859 (E_RNA) where: Base-Base interactions energy: -246.084 where: short stacking energy: -104.309 Base-Backbone interact. energy: -1.536 local terms energy: -100.397036 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -339.137197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.137197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.137197 (E_RNA) where: Base-Base interactions energy: -244.590 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.092 local terms energy: -94.454345 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -23.042 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -330.136910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.136910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.136910 (E_RNA) where: Base-Base interactions energy: -241.345 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.153 local terms energy: -88.639329 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -328.340191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.340191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.340191 (E_RNA) where: Base-Base interactions energy: -233.619 where: short stacking energy: -91.300 Base-Backbone interact. energy: -0.023 local terms energy: -94.698839 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -315.912812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.912812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.912812 (E_RNA) where: Base-Base interactions energy: -223.353 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.291 local terms energy: -92.269529 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -21.815 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: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -320.694824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.694824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.694824 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -97.791 Base-Backbone interact. energy: -0.523 local terms energy: -94.850523 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -26.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -291.655853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.655853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.655853 (E_RNA) where: Base-Base interactions energy: -214.496 where: short stacking energy: -81.397 Base-Backbone interact. energy: 1.173 local terms energy: -78.333050 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -272.347394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.347394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.347394 (E_RNA) where: Base-Base interactions energy: -199.844 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.097 local terms energy: -72.405783 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -14.378 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -267.751002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.751002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.751002 (E_RNA) where: Base-Base interactions energy: -190.078 where: short stacking energy: -85.374 Base-Backbone interact. energy: 0.503 local terms energy: -78.175591 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -10.565 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -21.631 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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -351.710427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.710427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.710427 (E_RNA) where: Base-Base interactions energy: -248.249 where: short stacking energy: -101.412 Base-Backbone interact. energy: -0.810 local terms energy: -102.651702 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -342.560365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.560365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.560365 (E_RNA) where: Base-Base interactions energy: -239.584 where: short stacking energy: -101.943 Base-Backbone interact. energy: -0.001 local terms energy: -102.975438 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -30.347 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: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -339.521067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.521067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.521067 (E_RNA) where: Base-Base interactions energy: -244.383 where: short stacking energy: -95.119 Base-Backbone interact. energy: -1.696 local terms energy: -93.442565 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -323.797786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.797786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.797786 (E_RNA) where: Base-Base interactions energy: -225.884 where: short stacking energy: -99.092 Base-Backbone interact. energy: -0.156 local terms energy: -97.758231 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -327.304785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.304785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.304785 (E_RNA) where: Base-Base interactions energy: -226.282 where: short stacking energy: -98.736 Base-Backbone interact. energy: -0.303 local terms energy: -100.719868 where: bonds (distance) C4'-P energy: -11.005 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -309.560717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.560717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.560717 (E_RNA) where: Base-Base interactions energy: -222.506 where: short stacking energy: -90.496 Base-Backbone interact. energy: -0.050 local terms energy: -87.004126 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -16.739 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -304.464481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.464481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.464481 (E_RNA) where: Base-Base interactions energy: -216.292 where: short stacking energy: -87.749 Base-Backbone interact. energy: -0.093 local terms energy: -88.079213 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -308.031895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.031895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.031895 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -101.205 Base-Backbone interact. energy: -0.006 local terms energy: -82.703228 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -27.456 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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -291.786070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.786070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.786070 (E_RNA) where: Base-Base interactions energy: -204.179 where: short stacking energy: -88.547 Base-Backbone interact. energy: -0.092 local terms energy: -87.514913 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -278.149334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.149334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.149334 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -77.709 Base-Backbone interact. energy: -0.105 local terms energy: -68.071231 where: bonds (distance) C4'-P energy: -5.602 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -350.294159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.294159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.294159 (E_RNA) where: Base-Base interactions energy: -245.267 where: short stacking energy: -97.310 Base-Backbone interact. energy: -0.733 local terms energy: -104.293336 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -29.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -349.766970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.766970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.766970 (E_RNA) where: Base-Base interactions energy: -244.612 where: short stacking energy: -100.855 Base-Backbone interact. energy: -0.054 local terms energy: -105.100966 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -30.630 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -335.525054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.525054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.525054 (E_RNA) where: Base-Base interactions energy: -233.299 where: short stacking energy: -98.876 Base-Backbone interact. energy: -0.281 local terms energy: -101.945274 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -335.076534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.076534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.076534 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.083 local terms energy: -103.746481 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -323.916840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.916840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.916840 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.619 local terms energy: -96.889688 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -26.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -322.126614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.126614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.126614 (E_RNA) where: Base-Base interactions energy: -226.748 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.096 local terms energy: -95.282407 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -319.642820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.642820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.642820 (E_RNA) where: Base-Base interactions energy: -220.268 where: short stacking energy: -91.823 Base-Backbone interact. energy: -0.105 local terms energy: -99.269999 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -311.912244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.912244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.912244 (E_RNA) where: Base-Base interactions energy: -215.612 where: short stacking energy: -81.144 Base-Backbone interact. energy: -0.004 local terms energy: -96.296896 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -293.578377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.578377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.578377 (E_RNA) where: Base-Base interactions energy: -212.893 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.827 local terms energy: -79.858854 where: bonds (distance) C4'-P energy: -7.843 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -20.099 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: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -277.159624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.159624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.159624 (E_RNA) where: Base-Base interactions energy: -193.003 where: short stacking energy: -74.432 Base-Backbone interact. energy: -0.359 local terms energy: -83.797856 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -19.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -351.803501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.803501 (E_RNA) where: Base-Base interactions energy: -241.812 where: short stacking energy: -106.882 Base-Backbone interact. energy: -1.256 local terms energy: -108.735702 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -344.478747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.478747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.478747 (E_RNA) where: Base-Base interactions energy: -245.254 where: short stacking energy: -96.219 Base-Backbone interact. energy: -0.224 local terms energy: -99.000811 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -328.143578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.143578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.143578 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -96.795 Base-Backbone interact. energy: 0.012 local terms energy: -96.795400 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -25.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -332.641190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.641190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.641190 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -100.897 Base-Backbone interact. energy: -0.280 local terms energy: -103.004567 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -31.894 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: 408 Temperature: 1.100000 Total energy: -324.172882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.172882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.172882 (E_RNA) where: Base-Base interactions energy: -229.761 where: short stacking energy: -90.871 Base-Backbone interact. energy: -0.054 local terms energy: -94.358277 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -324.635774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.635774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.635774 (E_RNA) where: Base-Base interactions energy: -223.013 where: short stacking energy: -101.624 Base-Backbone interact. energy: 0.567 local terms energy: -102.190121 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -312.162946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.162946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.162946 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -88.875 Base-Backbone interact. energy: -0.279 local terms energy: -99.067929 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -281.884003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.884003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.884003 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -90.237 Base-Backbone interact. energy: -0.369 local terms energy: -73.703870 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -11.793 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -308.324032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.324032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.324032 (E_RNA) where: Base-Base interactions energy: -216.352 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.392 local terms energy: -91.580751 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -281.844527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.844527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.844527 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.048 local terms energy: -81.622260 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -11.258 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -348.950821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.950821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.950821 (E_RNA) where: Base-Base interactions energy: -244.992 where: short stacking energy: -109.192 Base-Backbone interact. energy: -0.789 local terms energy: -103.169764 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -32.334 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: 5 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -345.407764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.407764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.407764 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -95.258 Base-Backbone interact. energy: 0.072 local terms energy: -102.615757 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -28.413 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: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -337.654094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.654094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654094 (E_RNA) where: Base-Base interactions energy: -234.997 where: short stacking energy: -102.165 Base-Backbone interact. energy: -0.392 local terms energy: -102.264644 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -336.620798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.620798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.620798 (E_RNA) where: Base-Base interactions energy: -231.774 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.869 local terms energy: -103.978385 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -332.571932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.571932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.571932 (E_RNA) where: Base-Base interactions energy: -229.322 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.468 local terms energy: -102.781768 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -319.535715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.535715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.535715 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -96.907 Base-Backbone interact. energy: -0.016 local terms energy: -84.763688 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -12.450 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -317.772586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.772586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.772586 (E_RNA) where: Base-Base interactions energy: -213.400 where: short stacking energy: -93.719 Base-Backbone interact. energy: -0.024 local terms energy: -104.348646 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -29.259 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: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -284.391369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.391369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.391369 (E_RNA) where: Base-Base interactions energy: -195.679 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.494 local terms energy: -88.218767 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -277.078245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.078245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.078245 (E_RNA) where: Base-Base interactions energy: -202.496 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.121 local terms energy: -74.460649 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -8.284 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -266.542559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.542559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.542559 (E_RNA) where: Base-Base interactions energy: -179.164 where: short stacking energy: -82.532 Base-Backbone interact. energy: -0.008 local terms energy: -87.371122 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -16.372 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: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -346.767743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.767743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.767743 (E_RNA) where: Base-Base interactions energy: -243.908 where: short stacking energy: -102.447 Base-Backbone interact. energy: -0.091 local terms energy: -102.768613 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -30.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -333.560792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.560792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.560792 (E_RNA) where: Base-Base interactions energy: -234.121 where: short stacking energy: -99.106 Base-Backbone interact. energy: -0.135 local terms energy: -99.305246 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -338.733499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.733499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.733499 (E_RNA) where: Base-Base interactions energy: -240.818 where: short stacking energy: -101.078 Base-Backbone interact. energy: -0.393 local terms energy: -97.522861 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -23.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -325.800909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.800909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.800909 (E_RNA) where: Base-Base interactions energy: -222.086 where: short stacking energy: -99.307 Base-Backbone interact. energy: 0.027 local terms energy: -103.741276 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -328.474357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.474357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.474357 (E_RNA) where: Base-Base interactions energy: -236.410 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.005 local terms energy: -92.059880 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -330.935396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.935396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.935396 (E_RNA) where: Base-Base interactions energy: -233.372 where: short stacking energy: -94.760 Base-Backbone interact. energy: -0.374 local terms energy: -97.189696 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -27.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -306.378782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.378782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.378782 (E_RNA) where: Base-Base interactions energy: -228.560 where: short stacking energy: -96.787 Base-Backbone interact. energy: -0.071 local terms energy: -77.747638 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -290.206563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.206563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.206563 (E_RNA) where: Base-Base interactions energy: -209.126 where: short stacking energy: -99.951 Base-Backbone interact. energy: -0.072 local terms energy: -81.008726 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -283.643789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.643789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.643789 (E_RNA) where: Base-Base interactions energy: -197.320 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.179 local terms energy: -86.145060 where: bonds (distance) C4'-P energy: -9.600 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -261.465272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.465272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.465272 (E_RNA) where: Base-Base interactions energy: -182.884 where: short stacking energy: -73.891 Base-Backbone interact. energy: 1.459 local terms energy: -80.039947 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -347.473058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.473058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.473058 (E_RNA) where: Base-Base interactions energy: -237.706 where: short stacking energy: -108.326 Base-Backbone interact. energy: -0.005 local terms energy: -109.762105 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -30.626 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: 411 Temperature: 0.950000 Total energy: -338.416340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.416340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.416340 (E_RNA) where: Base-Base interactions energy: -236.644 where: short stacking energy: -101.418 Base-Backbone interact. energy: -0.023 local terms energy: -101.749483 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -26.153 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -329.288407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288407 (E_RNA) where: Base-Base interactions energy: -232.360 where: short stacking energy: -105.709 Base-Backbone interact. energy: -0.001 local terms energy: -96.927422 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -333.497354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.497354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.497354 (E_RNA) where: Base-Base interactions energy: -233.064 where: short stacking energy: -98.340 Base-Backbone interact. energy: -1.325 local terms energy: -99.108172 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -27.134 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -324.726596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.726596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.726596 (E_RNA) where: Base-Base interactions energy: -219.979 where: short stacking energy: -91.892 Base-Backbone interact. energy: -0.014 local terms energy: -104.732994 where: bonds (distance) C4'-P energy: -16.639 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -32.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -320.496767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.496767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.496767 (E_RNA) where: Base-Base interactions energy: -220.567 where: short stacking energy: -92.152 Base-Backbone interact. energy: 1.249 local terms energy: -101.179186 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -320.114652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.114652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.114652 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -99.786 Base-Backbone interact. energy: -0.003 local terms energy: -88.863281 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -305.990447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.990447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.990447 (E_RNA) where: Base-Base interactions energy: -212.904 where: short stacking energy: -93.826 Base-Backbone interact. energy: 0.019 local terms energy: -93.105494 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -26.573 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: 411 Temperature: 1.300000 Total energy: -294.274077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.274077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.274077 (E_RNA) where: Base-Base interactions energy: -193.346 where: short stacking energy: -91.836 Base-Backbone interact. energy: 1.165 local terms energy: -102.093214 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -28.320 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: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -225.791749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.791749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.791749 (E_RNA) where: Base-Base interactions energy: -145.069 where: short stacking energy: -64.179 Base-Backbone interact. energy: -0.127 local terms energy: -80.596139 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -11.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -351.830453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.830453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.830453 (E_RNA) where: Base-Base interactions energy: -244.672 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.054 local terms energy: -107.104917 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -28.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -342.238200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.238200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.238200 (E_RNA) where: Base-Base interactions energy: -236.424 where: short stacking energy: -98.478 Base-Backbone interact. energy: -0.021 local terms energy: -105.793525 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -340.093541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.093541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.093541 (E_RNA) where: Base-Base interactions energy: -235.866 where: short stacking energy: -98.587 Base-Backbone interact. energy: -0.037 local terms energy: -104.190292 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -336.764773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.764773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.764773 (E_RNA) where: Base-Base interactions energy: -231.321 where: short stacking energy: -95.494 Base-Backbone interact. energy: -0.015 local terms energy: -105.428898 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -338.048881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.048881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.048881 (E_RNA) where: Base-Base interactions energy: -237.636 where: short stacking energy: -102.347 Base-Backbone interact. energy: -0.004 local terms energy: -100.409018 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -325.589897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.589897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.589897 (E_RNA) where: Base-Base interactions energy: -223.578 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.004 local terms energy: -102.007661 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -32.902 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: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -325.544116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.544116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.544116 (E_RNA) where: Base-Base interactions energy: -229.039 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.750 local terms energy: -95.755102 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -309.565338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.565338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.565338 (E_RNA) where: Base-Base interactions energy: -224.214 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.213 local terms energy: -85.138203 where: bonds (distance) C4'-P energy: -13.066 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -305.228508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.228508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.228508 (E_RNA) where: Base-Base interactions energy: -214.842 where: short stacking energy: -91.827 Base-Backbone interact. energy: -0.846 local terms energy: -89.540141 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -278.253737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.253737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.253737 (E_RNA) where: Base-Base interactions energy: -191.808 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.035 local terms energy: -86.411043 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -14.577 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -20.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -348.393792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.393792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.393792 (E_RNA) where: Base-Base interactions energy: -241.635 where: short stacking energy: -106.008 Base-Backbone interact. energy: -0.011 local terms energy: -106.747920 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -339.268054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.268054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.268054 (E_RNA) where: Base-Base interactions energy: -236.595 where: short stacking energy: -96.635 Base-Backbone interact. energy: -0.103 local terms energy: -102.570037 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -342.358506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.358506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.358506 (E_RNA) where: Base-Base interactions energy: -233.828 where: short stacking energy: -98.010 Base-Backbone interact. energy: -0.056 local terms energy: -108.474285 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -23.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -333.190147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.190147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.190147 (E_RNA) where: Base-Base interactions energy: -229.034 where: short stacking energy: -101.710 Base-Backbone interact. energy: -0.418 local terms energy: -103.738523 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -329.193345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.193345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.193345 (E_RNA) where: Base-Base interactions energy: -237.570 where: short stacking energy: -95.451 Base-Backbone interact. energy: -0.151 local terms energy: -91.472628 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -313.476183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.476183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.476183 (E_RNA) where: Base-Base interactions energy: -214.535 where: short stacking energy: -93.987 Base-Backbone interact. energy: -0.003 local terms energy: -98.938026 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -28.303 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: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -308.297070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.297070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.297070 (E_RNA) where: Base-Base interactions energy: -213.966 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.173 local terms energy: -94.158143 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -309.803609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.803609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.803609 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -90.207 Base-Backbone interact. energy: -0.615 local terms energy: -88.788877 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -24.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -264.904008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.904008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.904008 (E_RNA) where: Base-Base interactions energy: -183.244 where: short stacking energy: -78.915 Base-Backbone interact. energy: -0.061 local terms energy: -81.599152 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -276.736803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.736803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.736803 (E_RNA) where: Base-Base interactions energy: -195.916 where: short stacking energy: -78.845 Base-Backbone interact. energy: -0.208 local terms energy: -80.612793 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -352.796640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.796640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.796640 (E_RNA) where: Base-Base interactions energy: -239.324 where: short stacking energy: -108.889 Base-Backbone interact. energy: 0.114 local terms energy: -113.586577 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -348.623882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.623882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.623882 (E_RNA) where: Base-Base interactions energy: -245.564 where: short stacking energy: -106.757 Base-Backbone interact. energy: -0.004 local terms energy: -103.055898 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -29.185 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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -339.733512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.733512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.733512 (E_RNA) where: Base-Base interactions energy: -231.487 where: short stacking energy: -97.866 Base-Backbone interact. energy: -0.006 local terms energy: -108.241139 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -31.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -337.085679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.085679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.085679 (E_RNA) where: Base-Base interactions energy: -234.427 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.689 local terms energy: -101.969887 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -23.190 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: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -326.264609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.264609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.264609 (E_RNA) where: Base-Base interactions energy: -225.497 where: short stacking energy: -97.582 Base-Backbone interact. energy: -0.597 local terms energy: -100.170790 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -27.883 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: 414 Temperature: 1.150000 Total energy: -326.586865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.586865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.586865 (E_RNA) where: Base-Base interactions energy: -225.667 where: short stacking energy: -93.770 Base-Backbone interact. energy: -0.005 local terms energy: -100.915243 where: bonds (distance) C4'-P energy: -19.786 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -25.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -308.864144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.864144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.864144 (E_RNA) where: Base-Base interactions energy: -214.185 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.195 local terms energy: -94.484580 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -8.251 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -310.938660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.938660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.938660 (E_RNA) where: Base-Base interactions energy: -214.524 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.129 local terms energy: -96.285911 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -25.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -299.678402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.678402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.678402 (E_RNA) where: Base-Base interactions energy: -209.812 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.093 local terms energy: -89.772988 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -27.278 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: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -284.689551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.689551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.689551 (E_RNA) where: Base-Base interactions energy: -204.563 where: short stacking energy: -80.731 Base-Backbone interact. energy: -0.339 local terms energy: -79.787504 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -18.983 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -346.696678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.696678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.696678 (E_RNA) where: Base-Base interactions energy: -232.890 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.009 local terms energy: -113.798319 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -341.947486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.947486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.947486 (E_RNA) where: Base-Base interactions energy: -241.553 where: short stacking energy: -102.909 Base-Backbone interact. energy: -0.022 local terms energy: -100.372816 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -332.948585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.948585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.948585 (E_RNA) where: Base-Base interactions energy: -229.996 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.440 local terms energy: -102.512331 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -334.424137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.424137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.424137 (E_RNA) where: Base-Base interactions energy: -236.623 where: short stacking energy: -96.259 Base-Backbone interact. energy: -0.077 local terms energy: -97.724086 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -24.977 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -317.358377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.358377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.358377 (E_RNA) where: Base-Base interactions energy: -227.216 where: short stacking energy: -93.519 Base-Backbone interact. energy: -0.092 local terms energy: -90.049745 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -330.594992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.594992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.594992 (E_RNA) where: Base-Base interactions energy: -239.383 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.014 local terms energy: -91.197596 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -297.607101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.607101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.607101 (E_RNA) where: Base-Base interactions energy: -206.242 where: short stacking energy: -84.793 Base-Backbone interact. energy: -0.006 local terms energy: -91.359445 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -317.502984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.502984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.502984 (E_RNA) where: Base-Base interactions energy: -218.422 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.008 local terms energy: -99.073185 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -285.874148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.874148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.874148 (E_RNA) where: Base-Base interactions energy: -198.283 where: short stacking energy: -81.507 Base-Backbone interact. energy: 1.327 local terms energy: -88.917951 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -23.151 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: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -247.050042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.050042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.050042 (E_RNA) where: Base-Base interactions energy: -171.341 where: short stacking energy: -69.918 Base-Backbone interact. energy: -0.115 local terms energy: -75.594712 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -354.962808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.962808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.962808 (E_RNA) where: Base-Base interactions energy: -246.729 where: short stacking energy: -110.454 Base-Backbone interact. energy: -0.006 local terms energy: -108.228403 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -30.731 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -342.108071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.108071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.108071 (E_RNA) where: Base-Base interactions energy: -233.204 where: short stacking energy: -102.199 Base-Backbone interact. energy: -0.025 local terms energy: -108.878609 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -334.137209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.137209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.137209 (E_RNA) where: Base-Base interactions energy: -238.762 where: short stacking energy: -98.290 Base-Backbone interact. energy: -0.097 local terms energy: -95.278190 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -339.430565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.430565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.430565 (E_RNA) where: Base-Base interactions energy: -236.240 where: short stacking energy: -101.774 Base-Backbone interact. energy: -1.288 local terms energy: -101.902104 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -326.943746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.943746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.943746 (E_RNA) where: Base-Base interactions energy: -225.356 where: short stacking energy: -98.513 Base-Backbone interact. energy: -0.045 local terms energy: -101.543610 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -26.261 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: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -325.091245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.091245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.091245 (E_RNA) where: Base-Base interactions energy: -234.271 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.285 local terms energy: -90.534877 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -323.281378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.281378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.281378 (E_RNA) where: Base-Base interactions energy: -223.088 where: short stacking energy: -89.947 Base-Backbone interact. energy: -0.089 local terms energy: -100.104132 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -26.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -298.417055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.417055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.417055 (E_RNA) where: Base-Base interactions energy: -209.980 where: short stacking energy: -87.048 Base-Backbone interact. energy: -0.068 local terms energy: -88.369732 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -294.579933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.579933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.579933 (E_RNA) where: Base-Base interactions energy: -217.230 where: short stacking energy: -86.900 Base-Backbone interact. energy: 0.744 local terms energy: -78.094227 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -279.445354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.445354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.445354 (E_RNA) where: Base-Base interactions energy: -202.254 where: short stacking energy: -86.563 Base-Backbone interact. energy: -0.003 local terms energy: -77.189006 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -6.002 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -25.234 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: 417 Temperature: 0.900000 Total energy: -351.622283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.622283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.622283 (E_RNA) where: Base-Base interactions energy: -249.496 where: short stacking energy: -108.786 Base-Backbone interact. energy: -0.002 local terms energy: -102.125041 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -30.504 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: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -337.733849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.733849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.733849 (E_RNA) where: Base-Base interactions energy: -242.722 where: short stacking energy: -87.866 Base-Backbone interact. energy: -1.312 local terms energy: -93.700506 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -339.180022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.180022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.180022 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.038 local terms energy: -106.442515 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -29.363 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: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -325.641464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.641464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.641464 (E_RNA) where: Base-Base interactions energy: -233.054 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.799 local terms energy: -91.788735 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -24.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -319.960218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.960218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.960218 (E_RNA) where: Base-Base interactions energy: -229.207 where: short stacking energy: -94.703 Base-Backbone interact. energy: -0.093 local terms energy: -90.660233 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -324.599862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.599862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.599862 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -100.959 Base-Backbone interact. energy: -0.064 local terms energy: -97.208253 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -14.266 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -325.088276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.088276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.088276 (E_RNA) where: Base-Base interactions energy: -229.764 where: short stacking energy: -88.281 Base-Backbone interact. energy: -0.167 local terms energy: -95.156664 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -294.642444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.642444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.642444 (E_RNA) where: Base-Base interactions energy: -217.078 where: short stacking energy: -88.957 Base-Backbone interact. energy: -0.691 local terms energy: -76.872984 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -10.967 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -275.681410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.681410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.681410 (E_RNA) where: Base-Base interactions energy: -181.413 where: short stacking energy: -75.235 Base-Backbone interact. energy: -0.065 local terms energy: -94.203840 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -237.325484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.325484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.325484 (E_RNA) where: Base-Base interactions energy: -160.274 where: short stacking energy: -69.339 Base-Backbone interact. energy: 1.478 local terms energy: -78.528780 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -18.280 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -344.478933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.478933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.478933 (E_RNA) where: Base-Base interactions energy: -236.966 where: short stacking energy: -96.276 Base-Backbone interact. energy: -0.392 local terms energy: -107.120878 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -26.552 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -343.653618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.653618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.653618 (E_RNA) where: Base-Base interactions energy: -241.389 where: short stacking energy: -110.998 Base-Backbone interact. energy: -0.337 local terms energy: -101.927635 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -30.030 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -335.344327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.344327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.344327 (E_RNA) where: Base-Base interactions energy: -235.183 where: short stacking energy: -105.379 Base-Backbone interact. energy: -0.003 local terms energy: -100.158398 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -27.851 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: 418 Temperature: 1.050000 Total energy: -322.627218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.627218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.627218 (E_RNA) where: Base-Base interactions energy: -229.312 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.084 local terms energy: -93.231134 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -27.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -316.102770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.102770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.102770 (E_RNA) where: Base-Base interactions energy: -221.142 where: short stacking energy: -95.538 Base-Backbone interact. energy: -0.094 local terms energy: -94.866626 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -308.439697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.439697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.439697 (E_RNA) where: Base-Base interactions energy: -217.145 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.188 local terms energy: -91.106164 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -321.453620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.453620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.453620 (E_RNA) where: Base-Base interactions energy: -229.754 where: short stacking energy: -101.908 Base-Backbone interact. energy: -0.026 local terms energy: -91.674397 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -15.714 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -315.558734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.558734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.558734 (E_RNA) where: Base-Base interactions energy: -223.479 where: short stacking energy: -91.732 Base-Backbone interact. energy: -0.239 local terms energy: -91.841559 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -25.467 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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -269.262715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.262715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.262715 (E_RNA) where: Base-Base interactions energy: -188.555 where: short stacking energy: -80.587 Base-Backbone interact. energy: -0.134 local terms energy: -80.573667 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -216.920497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.920497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.920497 (E_RNA) where: Base-Base interactions energy: -161.067 where: short stacking energy: -65.697 Base-Backbone interact. energy: -0.320 local terms energy: -55.533359 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -5.309 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: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -345.237279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.237279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.237279 (E_RNA) where: Base-Base interactions energy: -239.169 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.054 local terms energy: -106.014484 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -24.888 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: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -344.984343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.984343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.984343 (E_RNA) where: Base-Base interactions energy: -240.225 where: short stacking energy: -105.880 Base-Backbone interact. energy: -0.630 local terms energy: -104.128948 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -337.196602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.196602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.196602 (E_RNA) where: Base-Base interactions energy: -234.375 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.017 local terms energy: -102.804099 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -30.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -332.542020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.542020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.542020 (E_RNA) where: Base-Base interactions energy: -234.644 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.067 local terms energy: -97.830546 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -322.283370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.283370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.283370 (E_RNA) where: Base-Base interactions energy: -226.850 where: short stacking energy: -102.872 Base-Backbone interact. energy: -0.016 local terms energy: -95.417360 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -19.147 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -316.795772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.795772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.795772 (E_RNA) where: Base-Base interactions energy: -231.330 where: short stacking energy: -94.097 Base-Backbone interact. energy: 0.974 local terms energy: -86.439491 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -25.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -321.820958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.820958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.820958 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.020 local terms energy: -97.754100 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -270.062769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.062769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.062769 (E_RNA) where: Base-Base interactions energy: -182.218 where: short stacking energy: -76.345 Base-Backbone interact. energy: -0.849 local terms energy: -86.996202 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -282.368490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.368490 (E_RNA) where: Base-Base interactions energy: -204.091 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.021 local terms energy: -78.256347 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -22.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -274.825899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.825899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.825899 (E_RNA) where: Base-Base interactions energy: -194.708 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.120 local terms energy: -79.998044 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -18.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -344.242786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.242786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.242786 (E_RNA) where: Base-Base interactions energy: -240.350 where: short stacking energy: -100.635 Base-Backbone interact. energy: -0.048 local terms energy: -103.845278 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -341.604398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.604398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.604398 (E_RNA) where: Base-Base interactions energy: -240.767 where: short stacking energy: -91.579 Base-Backbone interact. energy: -0.227 local terms energy: -100.610173 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -335.820697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.820697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.820697 (E_RNA) where: Base-Base interactions energy: -235.647 where: short stacking energy: -99.606 Base-Backbone interact. energy: -0.479 local terms energy: -99.694413 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -26.042 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: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -336.385791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.385791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.385791 (E_RNA) where: Base-Base interactions energy: -231.508 where: short stacking energy: -95.380 Base-Backbone interact. energy: -0.072 local terms energy: -104.805905 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.980 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -24.015 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: 420 Temperature: 1.100000 Total energy: -321.488749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.488749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.488749 (E_RNA) where: Base-Base interactions energy: -227.131 where: short stacking energy: -94.519 Base-Backbone interact. energy: -0.112 local terms energy: -94.245750 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -315.912711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.912711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.912711 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -93.707 Base-Backbone interact. energy: -0.066 local terms energy: -102.958689 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -25.689 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: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -311.768294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.768294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.768294 (E_RNA) where: Base-Base interactions energy: -226.141 where: short stacking energy: -95.009 Base-Backbone interact. energy: -0.786 local terms energy: -84.841287 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -26.087 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: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -306.322301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.322301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.322301 (E_RNA) where: Base-Base interactions energy: -210.617 where: short stacking energy: -84.262 Base-Backbone interact. energy: 0.587 local terms energy: -96.292933 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -298.757745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.757745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.757745 (E_RNA) where: Base-Base interactions energy: -207.459 where: short stacking energy: -93.110 Base-Backbone interact. energy: 0.738 local terms energy: -92.036648 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -304.435778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.435778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.435778 (E_RNA) where: Base-Base interactions energy: -225.755 where: short stacking energy: -91.796 Base-Backbone interact. energy: -0.500 local terms energy: -78.180875 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -23.766 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: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -349.273098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.273098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.273098 (E_RNA) where: Base-Base interactions energy: -244.431 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.274 local terms energy: -104.567682 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -339.901059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.901059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.901059 (E_RNA) where: Base-Base interactions energy: -239.395 where: short stacking energy: -98.885 Base-Backbone interact. energy: -0.056 local terms energy: -100.449282 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -334.753084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.753084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.753084 (E_RNA) where: Base-Base interactions energy: -232.175 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.168 local terms energy: -102.410046 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -334.767203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.767203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.767203 (E_RNA) where: Base-Base interactions energy: -226.897 where: short stacking energy: -95.522 Base-Backbone interact. energy: -0.740 local terms energy: -107.130217 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -329.218917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.218917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.218917 (E_RNA) where: Base-Base interactions energy: -239.478 where: short stacking energy: -99.276 Base-Backbone interact. energy: -0.349 local terms energy: -89.391947 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -323.561706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.561706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.561706 (E_RNA) where: Base-Base interactions energy: -233.802 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.141 local terms energy: -89.619048 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -312.230762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.230762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.230762 (E_RNA) where: Base-Base interactions energy: -214.828 where: short stacking energy: -89.188 Base-Backbone interact. energy: -0.146 local terms energy: -97.256539 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -310.679535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.679535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.679535 (E_RNA) where: Base-Base interactions energy: -213.666 where: short stacking energy: -87.485 Base-Backbone interact. energy: -0.225 local terms energy: -96.788847 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -19.180 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -299.944294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.944294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.944294 (E_RNA) where: Base-Base interactions energy: -206.657 where: short stacking energy: -85.509 Base-Backbone interact. energy: -0.672 local terms energy: -92.615263 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -23.418 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: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -306.126054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.126054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.126054 (E_RNA) where: Base-Base interactions energy: -211.396 where: short stacking energy: -88.094 Base-Backbone interact. energy: -0.214 local terms energy: -94.516383 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -341.284966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.284966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.284966 (E_RNA) where: Base-Base interactions energy: -243.545 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.415 local terms energy: -97.325036 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -24.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -338.301790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.301790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.301790 (E_RNA) where: Base-Base interactions energy: -236.863 where: short stacking energy: -95.198 Base-Backbone interact. energy: -1.393 local terms energy: -100.045448 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -351.644103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.644103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.644103 (E_RNA) where: Base-Base interactions energy: -243.846 where: short stacking energy: -108.539 Base-Backbone interact. energy: -0.003 local terms energy: -107.795630 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -28.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -317.570239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.570239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.570239 (E_RNA) where: Base-Base interactions energy: -233.069 where: short stacking energy: -96.566 Base-Backbone interact. energy: -0.713 local terms energy: -83.788206 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -2.219 tors. eta vs tors. theta energy: -22.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -327.229440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.229440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.229440 (E_RNA) where: Base-Base interactions energy: -228.647 where: short stacking energy: -96.958 Base-Backbone interact. energy: -0.376 local terms energy: -98.206329 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -27.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -319.349461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.349461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.349461 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -95.571 Base-Backbone interact. energy: -0.014 local terms energy: -95.669442 where: bonds (distance) C4'-P energy: -19.483 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -309.984818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.984818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.984818 (E_RNA) where: Base-Base interactions energy: -217.366 where: short stacking energy: -93.463 Base-Backbone interact. energy: -0.219 local terms energy: -92.400152 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -28.753 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: 422 Temperature: 1.250000 Total energy: -300.715061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.715061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.715061 (E_RNA) where: Base-Base interactions energy: -211.136 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.394 local terms energy: -89.185379 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -26.687 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -274.304859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.304859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.304859 (E_RNA) where: Base-Base interactions energy: -198.058 where: short stacking energy: -88.067 Base-Backbone interact. energy: 1.164 local terms energy: -77.410355 where: bonds (distance) C4'-P energy: -7.074 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -292.567067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.567067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.567067 (E_RNA) where: Base-Base interactions energy: -209.527 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.084 local terms energy: -82.955809 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -26.492 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: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -343.644321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.644321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.644321 (E_RNA) where: Base-Base interactions energy: -238.679 where: short stacking energy: -100.246 Base-Backbone interact. energy: -0.019 local terms energy: -104.946973 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -23.234 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -339.676131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.676131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.676131 (E_RNA) where: Base-Base interactions energy: -238.610 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.704 local terms energy: -100.361878 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -337.276049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.276049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.276049 (E_RNA) where: Base-Base interactions energy: -237.738 where: short stacking energy: -97.993 Base-Backbone interact. energy: -0.405 local terms energy: -99.133694 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -323.720993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.720993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.720993 (E_RNA) where: Base-Base interactions energy: -224.687 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.008 local terms energy: -99.025798 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -333.890081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.890081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.890081 (E_RNA) where: Base-Base interactions energy: -235.042 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.115 local terms energy: -98.732878 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -31.049 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -319.870629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.870629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.870629 (E_RNA) where: Base-Base interactions energy: -224.158 where: short stacking energy: -94.066 Base-Backbone interact. energy: -0.282 local terms energy: -95.430855 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -317.995881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.995881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.995881 (E_RNA) where: Base-Base interactions energy: -239.036 where: short stacking energy: -88.218 Base-Backbone interact. energy: -0.151 local terms energy: -78.808850 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -11.758 flat angles C4'-P-C4' energy: -17.585 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -299.129152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.129152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.129152 (E_RNA) where: Base-Base interactions energy: -207.158 where: short stacking energy: -89.896 Base-Backbone interact. energy: -0.001 local terms energy: -91.969684 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -261.905688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.905688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.905688 (E_RNA) where: Base-Base interactions energy: -178.206 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.849 local terms energy: -82.851583 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -270.088464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.088464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.088464 (E_RNA) where: Base-Base interactions energy: -193.107 where: short stacking energy: -73.235 Base-Backbone interact. energy: -0.105 local terms energy: -76.876321 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -360.672112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.672112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.672112 (E_RNA) where: Base-Base interactions energy: -255.634 where: short stacking energy: -115.151 Base-Backbone interact. energy: -0.016 local terms energy: -105.021690 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -30.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -342.637340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.637340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.637340 (E_RNA) where: Base-Base interactions energy: -236.128 where: short stacking energy: -105.223 Base-Backbone interact. energy: 0.106 local terms energy: -106.615931 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -336.577142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.577142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.577142 (E_RNA) where: Base-Base interactions energy: -236.423 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.134 local terms energy: -100.020258 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -29.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -326.614599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.614599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.614599 (E_RNA) where: Base-Base interactions energy: -237.288 where: short stacking energy: -95.552 Base-Backbone interact. energy: -0.015 local terms energy: -89.311516 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -18.358 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: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -329.969646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.969646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.969646 (E_RNA) where: Base-Base interactions energy: -235.024 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.000 local terms energy: -94.945387 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -315.954418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.954418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.954418 (E_RNA) where: Base-Base interactions energy: -218.570 where: short stacking energy: -97.585 Base-Backbone interact. energy: -0.592 local terms energy: -96.792339 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -14.770 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -311.738951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.738951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.738951 (E_RNA) where: Base-Base interactions energy: -211.566 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.002 local terms energy: -100.170984 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -319.490777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.490777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.490777 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.332 local terms energy: -88.972411 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -26.489 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: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -270.238330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.238330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.238330 (E_RNA) where: Base-Base interactions energy: -189.029 where: short stacking energy: -76.402 Base-Backbone interact. energy: -0.099 local terms energy: -81.109620 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -19.238 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: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -242.721161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.721161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.721161 (E_RNA) where: Base-Base interactions energy: -167.685 where: short stacking energy: -73.556 Base-Backbone interact. energy: -0.399 local terms energy: -74.637461 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -351.772338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.772338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.772338 (E_RNA) where: Base-Base interactions energy: -241.449 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.023 local terms energy: -110.300571 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -32.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -343.320116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.320116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.320116 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -103.413 Base-Backbone interact. energy: -0.156 local terms energy: -111.304680 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -338.339442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.339442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.339442 (E_RNA) where: Base-Base interactions energy: -244.798 where: short stacking energy: -95.467 Base-Backbone interact. energy: -0.140 local terms energy: -93.401092 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -30.639 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: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -338.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.448993 (E_RNA) where: Base-Base interactions energy: -238.441 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.117 local terms energy: -99.890652 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -325.526358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.526358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.526358 (E_RNA) where: Base-Base interactions energy: -235.038 where: short stacking energy: -105.372 Base-Backbone interact. energy: -0.022 local terms energy: -90.466230 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -26.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -318.364043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.364043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.364043 (E_RNA) where: Base-Base interactions energy: -219.580 where: short stacking energy: -98.850 Base-Backbone interact. energy: -0.080 local terms energy: -98.703631 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -14.838 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -308.605057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.605057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.605057 (E_RNA) where: Base-Base interactions energy: -218.084 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.425 local terms energy: -90.096832 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -25.169 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -307.858202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.858202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.858202 (E_RNA) where: Base-Base interactions energy: -230.309 where: short stacking energy: -88.762 Base-Backbone interact. energy: -0.065 local terms energy: -77.484241 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -301.333122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.333122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.333122 (E_RNA) where: Base-Base interactions energy: -224.047 where: short stacking energy: -91.437 Base-Backbone interact. energy: -0.050 local terms energy: -77.235246 where: bonds (distance) C4'-P energy: -12.549 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -24.106 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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -242.278455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.278455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.278455 (E_RNA) where: Base-Base interactions energy: -171.351 where: short stacking energy: -66.634 Base-Backbone interact. energy: -0.188 local terms energy: -70.740090 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -351.621234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.621234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.621234 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.407 local terms energy: -106.811381 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -346.096381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.096381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.096381 (E_RNA) where: Base-Base interactions energy: -240.835 where: short stacking energy: -104.212 Base-Backbone interact. energy: -0.017 local terms energy: -105.244282 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -20.239 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -29.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -338.531386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.531386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.531386 (E_RNA) where: Base-Base interactions energy: -239.548 where: short stacking energy: -103.787 Base-Backbone interact. energy: -0.004 local terms energy: -98.979536 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -332.862802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.862802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.862802 (E_RNA) where: Base-Base interactions energy: -234.456 where: short stacking energy: -96.539 Base-Backbone interact. energy: -0.782 local terms energy: -97.625649 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -318.349512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.349512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.349512 (E_RNA) where: Base-Base interactions energy: -225.009 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.167 local terms energy: -93.174040 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -24.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -315.290980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.290980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.290980 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -91.224 Base-Backbone interact. energy: -1.133 local terms energy: -92.829696 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -23.399 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: 426 Temperature: 1.200000 Total energy: -312.862532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.862532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.862532 (E_RNA) where: Base-Base interactions energy: -213.959 where: short stacking energy: -93.432 Base-Backbone interact. energy: -0.001 local terms energy: -98.903271 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -312.661086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.661086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.661086 (E_RNA) where: Base-Base interactions energy: -219.023 where: short stacking energy: -99.095 Base-Backbone interact. energy: -0.192 local terms energy: -93.445297 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -24.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -310.626525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.626525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.626525 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -87.948 Base-Backbone interact. energy: -0.141 local terms energy: -84.941097 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -22.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -293.470147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.470147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.470147 (E_RNA) where: Base-Base interactions energy: -222.029 where: short stacking energy: -84.699 Base-Backbone interact. energy: -0.084 local terms energy: -71.357124 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -10.445 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -20.209 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: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -352.914136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.914136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.914136 (E_RNA) where: Base-Base interactions energy: -251.065 where: short stacking energy: -110.906 Base-Backbone interact. energy: -0.004 local terms energy: -101.845903 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -348.708338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.708338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.708338 (E_RNA) where: Base-Base interactions energy: -235.901 where: short stacking energy: -107.926 Base-Backbone interact. energy: -1.053 local terms energy: -111.754193 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -32.296 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: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -333.141436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.141436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.141436 (E_RNA) where: Base-Base interactions energy: -227.730 where: short stacking energy: -99.020 Base-Backbone interact. energy: -0.161 local terms energy: -105.250594 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -329.223120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.223120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.223120 (E_RNA) where: Base-Base interactions energy: -239.173 where: short stacking energy: -95.420 Base-Backbone interact. energy: 0.066 local terms energy: -90.115228 where: bonds (distance) C4'-P energy: -14.498 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -22.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -307.646118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.646118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.646118 (E_RNA) where: Base-Base interactions energy: -220.353 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.045 local terms energy: -87.248109 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -318.173544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.173544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.173544 (E_RNA) where: Base-Base interactions energy: -229.827 where: short stacking energy: -87.154 Base-Backbone interact. energy: -0.136 local terms energy: -88.210570 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -294.809431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.809431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.809431 (E_RNA) where: Base-Base interactions energy: -214.419 where: short stacking energy: -88.756 Base-Backbone interact. energy: -0.079 local terms energy: -80.311199 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -21.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -307.281379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.281379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.281379 (E_RNA) where: Base-Base interactions energy: -214.119 where: short stacking energy: -85.573 Base-Backbone interact. energy: -1.232 local terms energy: -91.929562 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -301.257036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.257036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.257036 (E_RNA) where: Base-Base interactions energy: -210.171 where: short stacking energy: -89.897 Base-Backbone interact. energy: -0.099 local terms energy: -90.986903 where: bonds (distance) C4'-P energy: -9.113 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -269.872969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.872969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.872969 (E_RNA) where: Base-Base interactions energy: -198.335 where: short stacking energy: -70.244 Base-Backbone interact. energy: 0.011 local terms energy: -71.549146 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -16.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -343.587389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.587389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.587389 (E_RNA) where: Base-Base interactions energy: -247.263 where: short stacking energy: -103.923 Base-Backbone interact. energy: -0.105 local terms energy: -96.219786 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -28.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -342.221596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.221596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.221596 (E_RNA) where: Base-Base interactions energy: -240.399 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.001 local terms energy: -101.822169 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -340.850684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850684 (E_RNA) where: Base-Base interactions energy: -244.964 where: short stacking energy: -102.822 Base-Backbone interact. energy: -0.109 local terms energy: -95.777948 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -333.326348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.326348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.326348 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -87.130 Base-Backbone interact. energy: -0.095 local terms energy: -99.458614 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -325.157409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.157409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.157409 (E_RNA) where: Base-Base interactions energy: -238.567 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.111 local terms energy: -86.478958 where: bonds (distance) C4'-P energy: -9.891 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -321.734088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.734088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.734088 (E_RNA) where: Base-Base interactions energy: -229.787 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.073 local terms energy: -91.874196 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -23.750 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: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -322.179605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.179605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.179605 (E_RNA) where: Base-Base interactions energy: -225.884 where: short stacking energy: -94.673 Base-Backbone interact. energy: -0.223 local terms energy: -96.072717 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -303.886275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.886275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.886275 (E_RNA) where: Base-Base interactions energy: -214.818 where: short stacking energy: -88.268 Base-Backbone interact. energy: -0.096 local terms energy: -88.972467 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -298.435374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.435374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.435374 (E_RNA) where: Base-Base interactions energy: -213.461 where: short stacking energy: -94.749 Base-Backbone interact. energy: -1.077 local terms energy: -83.897676 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -272.135715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.135715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.135715 (E_RNA) where: Base-Base interactions energy: -186.009 where: short stacking energy: -70.772 Base-Backbone interact. energy: 1.209 local terms energy: -87.335829 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -348.673137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.673137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.673137 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.004 local terms energy: -106.267123 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -345.397092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.397092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.397092 (E_RNA) where: Base-Base interactions energy: -239.473 where: short stacking energy: -105.140 Base-Backbone interact. energy: -0.000 local terms energy: -105.923408 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -330.813144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.813144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.813144 (E_RNA) where: Base-Base interactions energy: -228.824 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.914 local terms energy: -101.075221 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -27.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -321.502472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.502472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.502472 (E_RNA) where: Base-Base interactions energy: -228.015 where: short stacking energy: -88.998 Base-Backbone interact. energy: 0.271 local terms energy: -93.758391 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -315.302188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.302188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.302188 (E_RNA) where: Base-Base interactions energy: -218.953 where: short stacking energy: -82.367 Base-Backbone interact. energy: -1.363 local terms energy: -94.986896 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -323.629599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.629599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.629599 (E_RNA) where: Base-Base interactions energy: -233.320 where: short stacking energy: -93.112 Base-Backbone interact. energy: 0.590 local terms energy: -90.899235 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -24.880 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: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -302.441221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.441221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.441221 (E_RNA) where: Base-Base interactions energy: -212.688 where: short stacking energy: -77.175 Base-Backbone interact. energy: 0.574 local terms energy: -90.327188 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -304.728280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.728280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.728280 (E_RNA) where: Base-Base interactions energy: -221.811 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.224 local terms energy: -82.693452 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -22.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -303.577779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.577779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.577779 (E_RNA) where: Base-Base interactions energy: -204.813 where: short stacking energy: -85.681 Base-Backbone interact. energy: 1.738 local terms energy: -100.503084 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -268.205152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.205152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.205152 (E_RNA) where: Base-Base interactions energy: -193.324 where: short stacking energy: -68.991 Base-Backbone interact. energy: -0.384 local terms energy: -74.497467 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -11.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -346.216465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.216465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.216465 (E_RNA) where: Base-Base interactions energy: -237.452 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.003 local terms energy: -108.760953 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -346.338157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.338157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.338157 (E_RNA) where: Base-Base interactions energy: -239.907 where: short stacking energy: -100.186 Base-Backbone interact. energy: -0.002 local terms energy: -106.429384 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -334.650787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.650787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.650787 (E_RNA) where: Base-Base interactions energy: -229.672 where: short stacking energy: -98.953 Base-Backbone interact. energy: -0.197 local terms energy: -104.781502 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -28.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -328.383560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.383560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.383560 (E_RNA) where: Base-Base interactions energy: -237.952 where: short stacking energy: -95.596 Base-Backbone interact. energy: -0.199 local terms energy: -90.231810 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -324.361593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.361593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.361593 (E_RNA) where: Base-Base interactions energy: -228.681 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.221 local terms energy: -95.459730 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -319.939358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.939358 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -98.140 Base-Backbone interact. energy: -0.001 local terms energy: -96.608890 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -306.639807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.639807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.639807 (E_RNA) where: Base-Base interactions energy: -217.436 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.363 local terms energy: -88.840557 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -304.549514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.549514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.549514 (E_RNA) where: Base-Base interactions energy: -213.207 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.139 local terms energy: -91.203177 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -298.245116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.245116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.245116 (E_RNA) where: Base-Base interactions energy: -207.866 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.374 local terms energy: -90.005621 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -231.440554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.440554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.440554 (E_RNA) where: Base-Base interactions energy: -141.637 where: short stacking energy: -55.134 Base-Backbone interact. energy: -0.653 local terms energy: -89.150455 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -12.584 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -347.025859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.025859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.025859 (E_RNA) where: Base-Base interactions energy: -237.439 where: short stacking energy: -104.874 Base-Backbone interact. energy: -0.089 local terms energy: -109.497961 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -344.944201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.944201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.944201 (E_RNA) where: Base-Base interactions energy: -235.634 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.030 local terms energy: -109.280618 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -345.296064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.296064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.296064 (E_RNA) where: Base-Base interactions energy: -236.482 where: short stacking energy: -101.695 Base-Backbone interact. energy: -0.043 local terms energy: -108.771702 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -334.607561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.607561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.607561 (E_RNA) where: Base-Base interactions energy: -232.421 where: short stacking energy: -94.017 Base-Backbone interact. energy: -0.038 local terms energy: -102.148382 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -28.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -329.398455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.398455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.398455 (E_RNA) where: Base-Base interactions energy: -231.733 where: short stacking energy: -92.859 Base-Backbone interact. energy: -1.561 local terms energy: -96.105027 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -27.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -320.858971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.858971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.858971 (E_RNA) where: Base-Base interactions energy: -225.852 where: short stacking energy: -87.423 Base-Backbone interact. energy: -0.122 local terms energy: -94.884612 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -284.550125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.550125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.550125 (E_RNA) where: Base-Base interactions energy: -203.890 where: short stacking energy: -80.608 Base-Backbone interact. energy: -1.228 local terms energy: -79.431738 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -306.892953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.892953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.892953 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -88.048 Base-Backbone interact. energy: -0.069 local terms energy: -91.634661 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -287.834161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.834161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.834161 (E_RNA) where: Base-Base interactions energy: -199.284 where: short stacking energy: -80.493 Base-Backbone interact. energy: 1.049 local terms energy: -89.599081 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -22.525 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -211.007501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.007501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.007501 (E_RNA) where: Base-Base interactions energy: -136.112 where: short stacking energy: -56.754 Base-Backbone interact. energy: -0.371 local terms energy: -74.524667 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -345.886960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.886960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.886960 (E_RNA) where: Base-Base interactions energy: -234.381 where: short stacking energy: -109.836 Base-Backbone interact. energy: -0.078 local terms energy: -111.427347 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -339.368236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.368236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.368236 (E_RNA) where: Base-Base interactions energy: -239.801 where: short stacking energy: -109.456 Base-Backbone interact. energy: -0.004 local terms energy: -99.563084 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -29.780 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: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -338.250487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.250487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.250487 (E_RNA) where: Base-Base interactions energy: -235.543 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.003 local terms energy: -102.705305 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -328.061347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.061347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.061347 (E_RNA) where: Base-Base interactions energy: -232.394 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.376 local terms energy: -95.291353 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -23.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -323.977416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.977416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.977416 (E_RNA) where: Base-Base interactions energy: -241.533 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.215 local terms energy: -82.229643 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -22.266 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -318.565156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.565156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.565156 (E_RNA) where: Base-Base interactions energy: -224.019 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.562 local terms energy: -93.984531 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -26.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -296.437041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.437041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.437041 (E_RNA) where: Base-Base interactions energy: -215.646 where: short stacking energy: -87.875 Base-Backbone interact. energy: -0.046 local terms energy: -80.745313 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -307.421846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.421846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.421846 (E_RNA) where: Base-Base interactions energy: -222.516 where: short stacking energy: -96.800 Base-Backbone interact. energy: -0.010 local terms energy: -84.896223 where: bonds (distance) C4'-P energy: -9.981 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -274.130079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.130079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.130079 (E_RNA) where: Base-Base interactions energy: -197.487 where: short stacking energy: -76.381 Base-Backbone interact. energy: 1.566 local terms energy: -78.208678 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -11.777 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -18.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -190.284071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.284071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.284071 (E_RNA) where: Base-Base interactions energy: -125.245 where: short stacking energy: -55.714 Base-Backbone interact. energy: -0.384 local terms energy: -64.654919 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -11.018 flat angles P-C4'-P energy: -9.253 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -347.650158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.650158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.650158 (E_RNA) where: Base-Base interactions energy: -243.261 where: short stacking energy: -101.398 Base-Backbone interact. energy: -0.068 local terms energy: -104.320956 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -27.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -340.941314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.941314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.941314 (E_RNA) where: Base-Base interactions energy: -233.831 where: short stacking energy: -105.044 Base-Backbone interact. energy: -0.034 local terms energy: -107.076310 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -30.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -336.151613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.151613 (E_RNA) where: Base-Base interactions energy: -235.789 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.007 local terms energy: -100.355206 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -30.604 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: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -328.394662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.394662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.394662 (E_RNA) where: Base-Base interactions energy: -239.672 where: short stacking energy: -97.163 Base-Backbone interact. energy: -0.246 local terms energy: -88.476139 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -13.823 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -323.931193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.931193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.931193 (E_RNA) where: Base-Base interactions energy: -225.924 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.016 local terms energy: -97.990859 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -323.755884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.755884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.755884 (E_RNA) where: Base-Base interactions energy: -221.275 where: short stacking energy: -85.976 Base-Backbone interact. energy: -0.477 local terms energy: -102.003430 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -309.427924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.427924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.427924 (E_RNA) where: Base-Base interactions energy: -220.357 where: short stacking energy: -91.416 Base-Backbone interact. energy: -0.332 local terms energy: -88.738856 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -305.120277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.120277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.120277 (E_RNA) where: Base-Base interactions energy: -222.702 where: short stacking energy: -90.526 Base-Backbone interact. energy: -0.134 local terms energy: -82.283899 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -29.208 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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -288.023077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.023077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.023077 (E_RNA) where: Base-Base interactions energy: -202.075 where: short stacking energy: -79.609 Base-Backbone interact. energy: -0.062 local terms energy: -85.885504 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -25.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -206.573163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.573163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.573163 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -58.341 Base-Backbone interact. energy: 0.596 local terms energy: -64.662056 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -12.517 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: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -349.723690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.723690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.723690 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -106.527 Base-Backbone interact. energy: -0.002 local terms energy: -107.817833 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -30.636 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -338.414148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.414148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.414148 (E_RNA) where: Base-Base interactions energy: -235.403 where: short stacking energy: -104.928 Base-Backbone interact. energy: -0.032 local terms energy: -102.979437 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -334.967389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.967389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.967389 (E_RNA) where: Base-Base interactions energy: -236.695 where: short stacking energy: -93.931 Base-Backbone interact. energy: -0.343 local terms energy: -97.928929 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -344.750418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.750418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.750418 (E_RNA) where: Base-Base interactions energy: -233.303 where: short stacking energy: -103.031 Base-Backbone interact. energy: -0.933 local terms energy: -110.514906 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -326.502346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.502346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.502346 (E_RNA) where: Base-Base interactions energy: -226.135 where: short stacking energy: -93.057 Base-Backbone interact. energy: -0.004 local terms energy: -100.362616 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -29.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -320.392996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.392996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.392996 (E_RNA) where: Base-Base interactions energy: -217.282 where: short stacking energy: -94.588 Base-Backbone interact. energy: -0.010 local terms energy: -103.100602 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -309.986762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.986762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.986762 (E_RNA) where: Base-Base interactions energy: -216.859 where: short stacking energy: -93.795 Base-Backbone interact. energy: 0.318 local terms energy: -93.445399 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -312.775270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.775270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.775270 (E_RNA) where: Base-Base interactions energy: -223.567 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.015 local terms energy: -89.193491 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -29.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -300.049561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.049561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.049561 (E_RNA) where: Base-Base interactions energy: -216.302 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.719 local terms energy: -83.029041 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -23.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -237.551082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.551082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.551082 (E_RNA) where: Base-Base interactions energy: -161.514 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.084 local terms energy: -75.952926 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -17.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -347.225981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.225981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.225981 (E_RNA) where: Base-Base interactions energy: -243.956 where: short stacking energy: -102.658 Base-Backbone interact. energy: -0.003 local terms energy: -103.266471 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -28.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -349.526948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.526948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.526948 (E_RNA) where: Base-Base interactions energy: -250.756 where: short stacking energy: -100.184 Base-Backbone interact. energy: -0.072 local terms energy: -98.698881 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -24.962 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: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -336.969189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.969189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.969189 (E_RNA) where: Base-Base interactions energy: -233.732 where: short stacking energy: -103.006 Base-Backbone interact. energy: -0.004 local terms energy: -103.233198 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -322.542257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.542257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.542257 (E_RNA) where: Base-Base interactions energy: -231.493 where: short stacking energy: -99.567 Base-Backbone interact. energy: -0.064 local terms energy: -90.985446 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -24.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -333.241842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.241842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.241842 (E_RNA) where: Base-Base interactions energy: -236.919 where: short stacking energy: -99.157 Base-Backbone interact. energy: -0.624 local terms energy: -95.698076 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -322.865551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.865551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.865551 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -90.283 Base-Backbone interact. energy: -0.057 local terms energy: -91.363695 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -24.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -315.985732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.985732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.985732 (E_RNA) where: Base-Base interactions energy: -215.791 where: short stacking energy: -89.346 Base-Backbone interact. energy: 0.070 local terms energy: -100.264522 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -28.695 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: 435 Temperature: 1.250000 Total energy: -319.845331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.845331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.845331 (E_RNA) where: Base-Base interactions energy: -227.954 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.179 local terms energy: -91.711894 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -22.253 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -304.748657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.748657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.748657 (E_RNA) where: Base-Base interactions energy: -213.082 where: short stacking energy: -94.592 Base-Backbone interact. energy: -0.060 local terms energy: -91.606475 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -27.980 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: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -249.798442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.798442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.798442 (E_RNA) where: Base-Base interactions energy: -167.163 where: short stacking energy: -66.847 Base-Backbone interact. energy: -0.456 local terms energy: -82.179985 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -352.495149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.495149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.495149 (E_RNA) where: Base-Base interactions energy: -241.836 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.086 local terms energy: -110.573096 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -345.084475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.084475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.084475 (E_RNA) where: Base-Base interactions energy: -246.119 where: short stacking energy: -111.213 Base-Backbone interact. energy: -0.010 local terms energy: -98.954701 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -28.398 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: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -335.440671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.440671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.440671 (E_RNA) where: Base-Base interactions energy: -231.352 where: short stacking energy: -102.604 Base-Backbone interact. energy: -0.016 local terms energy: -104.072492 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -326.186929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.186929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.186929 (E_RNA) where: Base-Base interactions energy: -228.746 where: short stacking energy: -91.998 Base-Backbone interact. energy: -0.184 local terms energy: -97.256427 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -316.672059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.672059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.672059 (E_RNA) where: Base-Base interactions energy: -225.233 where: short stacking energy: -95.647 Base-Backbone interact. energy: 0.255 local terms energy: -91.694168 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -326.471650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.471650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.471650 (E_RNA) where: Base-Base interactions energy: -223.090 where: short stacking energy: -99.881 Base-Backbone interact. energy: -0.608 local terms energy: -102.774181 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -29.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -314.342073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.342073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.342073 (E_RNA) where: Base-Base interactions energy: -224.799 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.011 local terms energy: -89.531499 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -314.651245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.651245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.651245 (E_RNA) where: Base-Base interactions energy: -229.305 where: short stacking energy: -90.312 Base-Backbone interact. energy: -0.821 local terms energy: -84.524782 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -304.778873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.778873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.778873 (E_RNA) where: Base-Base interactions energy: -213.608 where: short stacking energy: -93.599 Base-Backbone interact. energy: 1.415 local terms energy: -92.585101 where: bonds (distance) C4'-P energy: -8.056 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -180.398100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.398100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.398100 (E_RNA) where: Base-Base interactions energy: -111.901 where: short stacking energy: -48.287 Base-Backbone interact. energy: 0.999 local terms energy: -69.496386 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -351.388265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.388265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.388265 (E_RNA) where: Base-Base interactions energy: -241.163 where: short stacking energy: -98.115 Base-Backbone interact. energy: -0.257 local terms energy: -109.968942 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -25.581 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -343.839531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.839531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.839531 (E_RNA) where: Base-Base interactions energy: -239.469 where: short stacking energy: -100.320 Base-Backbone interact. energy: -0.245 local terms energy: -104.125072 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -29.529 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: 6 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -340.336469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.336469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.336469 (E_RNA) where: Base-Base interactions energy: -241.321 where: short stacking energy: -112.642 Base-Backbone interact. energy: 0.033 local terms energy: -99.048964 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -26.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -328.947254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.947254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.947254 (E_RNA) where: Base-Base interactions energy: -229.818 where: short stacking energy: -107.503 Base-Backbone interact. energy: -0.302 local terms energy: -98.828067 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -325.586965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.586965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.586965 (E_RNA) where: Base-Base interactions energy: -235.100 where: short stacking energy: -92.558 Base-Backbone interact. energy: -0.373 local terms energy: -90.113498 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -317.378442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.378442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.378442 (E_RNA) where: Base-Base interactions energy: -222.706 where: short stacking energy: -95.474 Base-Backbone interact. energy: -0.577 local terms energy: -94.096138 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -318.478671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.478671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.478671 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -99.084 Base-Backbone interact. energy: -0.017 local terms energy: -93.875102 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -290.612098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.612098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.612098 (E_RNA) where: Base-Base interactions energy: -209.113 where: short stacking energy: -79.025 Base-Backbone interact. energy: 2.628 local terms energy: -84.127032 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -292.924637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.924637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.924637 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -92.583 Base-Backbone interact. energy: -1.097 local terms energy: -86.866644 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -25.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -166.242925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.242925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.242925 (E_RNA) where: Base-Base interactions energy: -104.855 where: short stacking energy: -43.398 Base-Backbone interact. energy: 0.472 local terms energy: -61.860202 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: 1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -347.657764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.657764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.657764 (E_RNA) where: Base-Base interactions energy: -247.005 where: short stacking energy: -106.990 Base-Backbone interact. energy: -0.507 local terms energy: -100.145584 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -28.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -335.492682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.492682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.492682 (E_RNA) where: Base-Base interactions energy: -225.359 where: short stacking energy: -99.085 Base-Backbone interact. energy: -0.418 local terms energy: -109.715672 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -31.826 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: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -329.812789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.812789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.812789 (E_RNA) where: Base-Base interactions energy: -227.853 where: short stacking energy: -100.923 Base-Backbone interact. energy: -0.318 local terms energy: -101.642088 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -30.191 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: 6 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -334.148753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.148753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.148753 (E_RNA) where: Base-Base interactions energy: -229.035 where: short stacking energy: -100.595 Base-Backbone interact. energy: -0.378 local terms energy: -104.734956 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -320.220939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.220939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.220939 (E_RNA) where: Base-Base interactions energy: -220.801 where: short stacking energy: -99.061 Base-Backbone interact. energy: -0.011 local terms energy: -99.409408 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -28.549 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: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -317.862461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.862461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.862461 (E_RNA) where: Base-Base interactions energy: -227.224 where: short stacking energy: -95.099 Base-Backbone interact. energy: 0.469 local terms energy: -91.107640 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -279.228765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.228765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.228765 (E_RNA) where: Base-Base interactions energy: -198.972 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.183 local terms energy: -80.073643 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -4.557 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -320.391326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.391326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.391326 (E_RNA) where: Base-Base interactions energy: -225.282 where: short stacking energy: -100.613 Base-Backbone interact. energy: -0.007 local terms energy: -95.102222 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -299.429499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.429499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.429499 (E_RNA) where: Base-Base interactions energy: -212.864 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.101 local terms energy: -86.464440 where: bonds (distance) C4'-P energy: -9.909 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -24.822 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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -281.622059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.622059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.622059 (E_RNA) where: Base-Base interactions energy: -190.805 where: short stacking energy: -80.385 Base-Backbone interact. energy: -0.468 local terms energy: -90.348704 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -351.717373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.717373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.717373 (E_RNA) where: Base-Base interactions energy: -246.473 where: short stacking energy: -102.306 Base-Backbone interact. energy: -0.082 local terms energy: -105.162814 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -341.306651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.306651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.306651 (E_RNA) where: Base-Base interactions energy: -240.413 where: short stacking energy: -99.194 Base-Backbone interact. energy: -0.071 local terms energy: -100.822596 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -28.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -339.671968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.671968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.671968 (E_RNA) where: Base-Base interactions energy: -232.391 where: short stacking energy: -104.355 Base-Backbone interact. energy: -0.490 local terms energy: -106.790133 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -335.230697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.230697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.230697 (E_RNA) where: Base-Base interactions energy: -225.802 where: short stacking energy: -99.253 Base-Backbone interact. energy: -0.978 local terms energy: -108.450713 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -28.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -328.904214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.904214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.904214 (E_RNA) where: Base-Base interactions energy: -230.324 where: short stacking energy: -103.811 Base-Backbone interact. energy: -2.519 local terms energy: -96.061027 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -321.763050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.763050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.763050 (E_RNA) where: Base-Base interactions energy: -223.411 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.118 local terms energy: -98.233879 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -299.299559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.299559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.299559 (E_RNA) where: Base-Base interactions energy: -214.066 where: short stacking energy: -86.393 Base-Backbone interact. energy: -0.084 local terms energy: -85.149665 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -20.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -320.666497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.666497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.666497 (E_RNA) where: Base-Base interactions energy: -227.582 where: short stacking energy: -95.272 Base-Backbone interact. energy: -1.206 local terms energy: -91.878877 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -302.100772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.100772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.100772 (E_RNA) where: Base-Base interactions energy: -218.129 where: short stacking energy: -82.536 Base-Backbone interact. energy: -0.413 local terms energy: -83.558666 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -19.098 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: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -268.212536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.212536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212536 (E_RNA) where: Base-Base interactions energy: -180.600 where: short stacking energy: -72.870 Base-Backbone interact. energy: -0.035 local terms energy: -87.578439 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -21.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -346.348695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.348695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.348695 (E_RNA) where: Base-Base interactions energy: -249.723 where: short stacking energy: -101.271 Base-Backbone interact. energy: -0.172 local terms energy: -96.454031 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -340.211175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.211175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.211175 (E_RNA) where: Base-Base interactions energy: -242.681 where: short stacking energy: -105.013 Base-Backbone interact. energy: -0.395 local terms energy: -97.134710 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -338.078530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.078530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.078530 (E_RNA) where: Base-Base interactions energy: -230.745 where: short stacking energy: -99.000 Base-Backbone interact. energy: -0.043 local terms energy: -107.290709 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -326.144288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.144288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.144288 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -98.118 Base-Backbone interact. energy: -0.014 local terms energy: -91.928604 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -336.558507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.558507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.558507 (E_RNA) where: Base-Base interactions energy: -229.136 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.139 local terms energy: -107.283303 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -317.274534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.274534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.274534 (E_RNA) where: Base-Base interactions energy: -222.787 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.009 local terms energy: -94.478400 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -25.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -312.919764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.919764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.919764 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -97.946 Base-Backbone interact. energy: -0.227 local terms energy: -88.928968 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -308.807410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.807410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.807410 (E_RNA) where: Base-Base interactions energy: -223.529 where: short stacking energy: -88.384 Base-Backbone interact. energy: -1.304 local terms energy: -83.974228 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -306.895087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.895087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.895087 (E_RNA) where: Base-Base interactions energy: -217.278 where: short stacking energy: -97.805 Base-Backbone interact. energy: 2.516 local terms energy: -92.133505 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -28.224 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: 440 Temperature: 1.350000 Total energy: -257.245264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.245264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.245264 (E_RNA) where: Base-Base interactions energy: -179.684 where: short stacking energy: -67.064 Base-Backbone interact. energy: -0.286 local terms energy: -77.275326 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -349.205826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.205826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.205826 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -104.924 Base-Backbone interact. energy: -0.393 local terms energy: -99.700288 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -336.786490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.786490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.786490 (E_RNA) where: Base-Base interactions energy: -238.116 where: short stacking energy: -111.687 Base-Backbone interact. energy: 0.213 local terms energy: -98.883514 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -20.228 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -29.424 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: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -344.088755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.088755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.088755 (E_RNA) where: Base-Base interactions energy: -241.404 where: short stacking energy: -111.544 Base-Backbone interact. energy: -0.295 local terms energy: -102.389601 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -333.312181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.312181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.312181 (E_RNA) where: Base-Base interactions energy: -232.206 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.003 local terms energy: -101.103629 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -328.453345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.453345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.453345 (E_RNA) where: Base-Base interactions energy: -235.781 where: short stacking energy: -92.115 Base-Backbone interact. energy: -0.097 local terms energy: -92.575850 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -320.319132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.319132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.319132 (E_RNA) where: Base-Base interactions energy: -225.251 where: short stacking energy: -100.313 Base-Backbone interact. energy: 0.158 local terms energy: -95.225910 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -308.426613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.426613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.426613 (E_RNA) where: Base-Base interactions energy: -221.903 where: short stacking energy: -91.788 Base-Backbone interact. energy: -0.096 local terms energy: -86.428373 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -296.031884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.031884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.031884 (E_RNA) where: Base-Base interactions energy: -211.085 where: short stacking energy: -88.983 Base-Backbone interact. energy: -0.110 local terms energy: -84.836566 where: bonds (distance) C4'-P energy: -12.077 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -268.999969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.999969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.999969 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.140 local terms energy: -79.138592 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -18.065 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: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -253.851952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.851952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.851952 (E_RNA) where: Base-Base interactions energy: -172.859 where: short stacking energy: -76.757 Base-Backbone interact. energy: -0.055 local terms energy: -80.937281 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -18.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -350.652245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.652245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.652245 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.113 local terms energy: -102.184744 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -24.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -342.072027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.072027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.072027 (E_RNA) where: Base-Base interactions energy: -236.045 where: short stacking energy: -94.778 Base-Backbone interact. energy: -1.144 local terms energy: -104.882390 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -28.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -338.481672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.481672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.481672 (E_RNA) where: Base-Base interactions energy: -233.723 where: short stacking energy: -103.011 Base-Backbone interact. energy: -0.011 local terms energy: -104.747656 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -331.423298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423298 (E_RNA) where: Base-Base interactions energy: -234.622 where: short stacking energy: -104.968 Base-Backbone interact. energy: -0.001 local terms energy: -96.800813 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -29.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -321.463166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.463166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.463166 (E_RNA) where: Base-Base interactions energy: -227.566 where: short stacking energy: -89.850 Base-Backbone interact. energy: -0.068 local terms energy: -93.829700 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -321.081969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.081969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.081969 (E_RNA) where: Base-Base interactions energy: -222.390 where: short stacking energy: -96.240 Base-Backbone interact. energy: -0.004 local terms energy: -98.687065 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -28.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -317.885364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.885364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.885364 (E_RNA) where: Base-Base interactions energy: -237.330 where: short stacking energy: -100.060 Base-Backbone interact. energy: -0.091 local terms energy: -80.463781 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -303.774300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.774300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.774300 (E_RNA) where: Base-Base interactions energy: -213.781 where: short stacking energy: -76.297 Base-Backbone interact. energy: -0.305 local terms energy: -89.689041 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -247.823451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.823451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.823451 (E_RNA) where: Base-Base interactions energy: -174.338 where: short stacking energy: -81.824 Base-Backbone interact. energy: 0.372 local terms energy: -73.857599 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -15.911 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: 442 Temperature: 1.350000 Total energy: -250.331127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.331127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.331127 (E_RNA) where: Base-Base interactions energy: -172.153 where: short stacking energy: -69.276 Base-Backbone interact. energy: -1.417 local terms energy: -76.761124 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -9.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -348.567162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.567162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.567162 (E_RNA) where: Base-Base interactions energy: -241.822 where: short stacking energy: -102.084 Base-Backbone interact. energy: -0.427 local terms energy: -106.318435 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -339.282026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.282026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.282026 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -104.622 Base-Backbone interact. energy: -0.200 local terms energy: -100.962645 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -329.877210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.877210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.877210 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.004 local terms energy: -103.424118 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -339.302957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.302957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.302957 (E_RNA) where: Base-Base interactions energy: -232.565 where: short stacking energy: -98.541 Base-Backbone interact. energy: -0.915 local terms energy: -105.822329 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -330.061320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.061320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.061320 (E_RNA) where: Base-Base interactions energy: -233.784 where: short stacking energy: -102.985 Base-Backbone interact. energy: -0.846 local terms energy: -95.432002 where: bonds (distance) C4'-P energy: -10.297 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -323.207953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.207953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.207953 (E_RNA) where: Base-Base interactions energy: -229.251 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.150 local terms energy: -93.806605 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -307.555417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.555417 (E_RNA) where: Base-Base interactions energy: -214.166 where: short stacking energy: -80.534 Base-Backbone interact. energy: 0.202 local terms energy: -93.591197 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -303.130699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.130699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.130699 (E_RNA) where: Base-Base interactions energy: -214.500 where: short stacking energy: -81.094 Base-Backbone interact. energy: -0.267 local terms energy: -88.364017 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -244.891728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.891728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.891728 (E_RNA) where: Base-Base interactions energy: -162.480 where: short stacking energy: -69.741 Base-Backbone interact. energy: -0.239 local terms energy: -82.172484 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -273.308740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.308740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.308740 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -86.794 Base-Backbone interact. energy: -0.140 local terms energy: -71.322357 where: bonds (distance) C4'-P energy: -3.042 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -16.268 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -24.992 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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -343.829868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.829868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.829868 (E_RNA) where: Base-Base interactions energy: -242.308 where: short stacking energy: -99.182 Base-Backbone interact. energy: -1.490 local terms energy: -100.032837 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -341.946684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.946684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.946684 (E_RNA) where: Base-Base interactions energy: -242.799 where: short stacking energy: -96.886 Base-Backbone interact. energy: -0.153 local terms energy: -98.994718 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -30.329 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: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -335.400669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.400669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.400669 (E_RNA) where: Base-Base interactions energy: -234.085 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.016 local terms energy: -101.299413 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -340.516755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.516755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.516755 (E_RNA) where: Base-Base interactions energy: -242.741 where: short stacking energy: -104.737 Base-Backbone interact. energy: -0.055 local terms energy: -97.720713 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -323.128835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.128835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.128835 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -93.559 Base-Backbone interact. energy: -0.054 local terms energy: -96.619176 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -319.266017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.266017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.266017 (E_RNA) where: Base-Base interactions energy: -220.856 where: short stacking energy: -88.672 Base-Backbone interact. energy: -0.178 local terms energy: -98.232150 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -27.516 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: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -319.810730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.810730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.810730 (E_RNA) where: Base-Base interactions energy: -222.771 where: short stacking energy: -99.237 Base-Backbone interact. energy: -0.002 local terms energy: -97.037316 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -28.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -299.827680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.827680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.827680 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -89.955 Base-Backbone interact. energy: -0.358 local terms energy: -88.627343 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -273.072385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.072385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.072385 (E_RNA) where: Base-Base interactions energy: -195.623 where: short stacking energy: -77.216 Base-Backbone interact. energy: -0.219 local terms energy: -77.230298 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -201.307262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.307262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.307262 (E_RNA) where: Base-Base interactions energy: -124.204 where: short stacking energy: -53.009 Base-Backbone interact. energy: -1.895 local terms energy: -75.208388 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -17.542 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -9.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -337.909923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.909923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.909923 (E_RNA) where: Base-Base interactions energy: -240.186 where: short stacking energy: -91.945 Base-Backbone interact. energy: -0.259 local terms energy: -97.464284 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -347.843883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.843883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.843883 (E_RNA) where: Base-Base interactions energy: -241.337 where: short stacking energy: -108.073 Base-Backbone interact. energy: 1.691 local terms energy: -108.197846 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -29.929 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -342.819064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.819064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.819064 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -106.779 Base-Backbone interact. energy: -0.022 local terms energy: -97.214130 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -29.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -332.943591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.943591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.943591 (E_RNA) where: Base-Base interactions energy: -235.050 where: short stacking energy: -99.801 Base-Backbone interact. energy: -0.125 local terms energy: -97.769418 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -25.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -323.892494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.892494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.892494 (E_RNA) where: Base-Base interactions energy: -225.609 where: short stacking energy: -95.957 Base-Backbone interact. energy: -0.005 local terms energy: -98.278632 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -25.054 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: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -319.765811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.765811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.765811 (E_RNA) where: Base-Base interactions energy: -225.058 where: short stacking energy: -84.775 Base-Backbone interact. energy: -0.093 local terms energy: -94.614424 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -23.328 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: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -326.657463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.657463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.657463 (E_RNA) where: Base-Base interactions energy: -225.578 where: short stacking energy: -99.479 Base-Backbone interact. energy: -0.321 local terms energy: -100.758511 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -28.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -293.593477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.593477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.593477 (E_RNA) where: Base-Base interactions energy: -213.246 where: short stacking energy: -87.534 Base-Backbone interact. energy: -0.163 local terms energy: -80.184805 where: bonds (distance) C4'-P energy: -11.083 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -7.643 tors. eta vs tors. theta energy: -22.215 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: 445 Temperature: 1.300000 Total energy: -294.639251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.639251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.639251 (E_RNA) where: Base-Base interactions energy: -207.563 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.081 local terms energy: -86.994691 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -159.387804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.387804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.387804 (E_RNA) where: Base-Base interactions energy: -99.737 where: short stacking energy: -43.339 Base-Backbone interact. energy: -0.053 local terms energy: -59.597680 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -13.547 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: -3.839 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: 1, replica: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -360.875035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.875035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.875035 (E_RNA) where: Base-Base interactions energy: -249.393 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.660 local terms energy: -110.822228 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -338.419974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.419974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.419974 (E_RNA) where: Base-Base interactions energy: -238.521 where: short stacking energy: -98.233 Base-Backbone interact. energy: -0.255 local terms energy: -99.644178 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -336.392701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.392701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.392701 (E_RNA) where: Base-Base interactions energy: -231.739 where: short stacking energy: -95.287 Base-Backbone interact. energy: -0.187 local terms energy: -104.466632 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -28.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -329.248488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.248488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.248488 (E_RNA) where: Base-Base interactions energy: -228.780 where: short stacking energy: -100.118 Base-Backbone interact. energy: -0.309 local terms energy: -100.159364 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -329.304597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.304597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.304597 (E_RNA) where: Base-Base interactions energy: -228.333 where: short stacking energy: -98.696 Base-Backbone interact. energy: -0.348 local terms energy: -100.623179 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -325.956259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.956259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.956259 (E_RNA) where: Base-Base interactions energy: -218.844 where: short stacking energy: -95.651 Base-Backbone interact. energy: -1.098 local terms energy: -106.013908 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -304.413733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.413733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.413733 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -88.528 Base-Backbone interact. energy: -0.029 local terms energy: -83.672548 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -21.326 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: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -309.343892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.343892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.343892 (E_RNA) where: Base-Base interactions energy: -215.915 where: short stacking energy: -95.896 Base-Backbone interact. energy: -0.035 local terms energy: -93.393507 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -292.994572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.994572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.994572 (E_RNA) where: Base-Base interactions energy: -195.301 where: short stacking energy: -92.214 Base-Backbone interact. energy: -0.028 local terms energy: -97.665715 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -24.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -208.467445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.467445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.467445 (E_RNA) where: Base-Base interactions energy: -138.526 where: short stacking energy: -60.858 Base-Backbone interact. energy: -0.183 local terms energy: -69.758145 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -13.023 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -11.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -347.297117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.297117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.297117 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -108.453 Base-Backbone interact. energy: -0.059 local terms energy: -105.364992 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -349.168941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.168941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.168941 (E_RNA) where: Base-Base interactions energy: -249.317 where: short stacking energy: -94.029 Base-Backbone interact. energy: -1.698 local terms energy: -98.153472 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -23.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -333.522498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.522498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.522498 (E_RNA) where: Base-Base interactions energy: -230.044 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.135 local terms energy: -103.344204 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -333.562066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562066 (E_RNA) where: Base-Base interactions energy: -235.421 where: short stacking energy: -103.958 Base-Backbone interact. energy: -0.093 local terms energy: -98.047620 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -25.626 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: 5, replica: 3 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -335.685103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.685103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.685103 (E_RNA) where: Base-Base interactions energy: -232.627 where: short stacking energy: -102.286 Base-Backbone interact. energy: -0.747 local terms energy: -102.311744 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -322.809924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.809924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.809924 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.148 local terms energy: -93.477278 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -21.322 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -324.904165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.904165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.904165 (E_RNA) where: Base-Base interactions energy: -225.917 where: short stacking energy: -98.516 Base-Backbone interact. energy: -0.001 local terms energy: -98.985389 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -29.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -306.023053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.023053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.023053 (E_RNA) where: Base-Base interactions energy: -220.435 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.165 local terms energy: -85.422591 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -277.173792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.173792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.173792 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -74.341 Base-Backbone interact. energy: 0.229 local terms energy: -72.474666 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -6.880 tors. eta vs tors. theta energy: -14.806 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: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -214.661822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.661822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.661822 (E_RNA) where: Base-Base interactions energy: -138.365 where: short stacking energy: -66.406 Base-Backbone interact. energy: -0.181 local terms energy: -76.116517 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -13.498 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: 448 Temperature: 0.900000 Total energy: -352.704275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.704275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.704275 (E_RNA) where: Base-Base interactions energy: -244.082 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.002 local terms energy: -108.620103 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -31.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -338.036452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.036452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.036452 (E_RNA) where: Base-Base interactions energy: -243.932 where: short stacking energy: -96.944 Base-Backbone interact. energy: -0.118 local terms energy: -93.985611 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -25.155 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: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -344.853072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.853072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.853072 (E_RNA) where: Base-Base interactions energy: -236.093 where: short stacking energy: -103.898 Base-Backbone interact. energy: 0.274 local terms energy: -109.033622 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -327.831345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.831345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.831345 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -93.672 Base-Backbone interact. energy: -0.244 local terms energy: -100.825527 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -315.540214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.540214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.540214 (E_RNA) where: Base-Base interactions energy: -215.098 where: short stacking energy: -86.921 Base-Backbone interact. energy: -0.751 local terms energy: -99.690797 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -316.155843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.155843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.155843 (E_RNA) where: Base-Base interactions energy: -219.056 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.285 local terms energy: -96.814170 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -28.984 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: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -311.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.757482 (E_RNA) where: Base-Base interactions energy: -215.721 where: short stacking energy: -92.916 Base-Backbone interact. energy: -0.013 local terms energy: -96.023483 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -26.484 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -299.973814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.973814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.973814 (E_RNA) where: Base-Base interactions energy: -209.279 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.125 local terms energy: -90.569781 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -251.075653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.075653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.075653 (E_RNA) where: Base-Base interactions energy: -184.100 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.072 local terms energy: -66.903342 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -11.234 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -13.426 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: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -217.798817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.798817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.798817 (E_RNA) where: Base-Base interactions energy: -145.454 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.278 local terms energy: -72.066806 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -1.849 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -345.973931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.973931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.973931 (E_RNA) where: Base-Base interactions energy: -238.802 where: short stacking energy: -105.750 Base-Backbone interact. energy: -0.102 local terms energy: -107.069190 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -344.346150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.346150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.346150 (E_RNA) where: Base-Base interactions energy: -233.117 where: short stacking energy: -99.455 Base-Backbone interact. energy: -0.001 local terms energy: -111.227800 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -30.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -335.462904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.462904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.462904 (E_RNA) where: Base-Base interactions energy: -238.531 where: short stacking energy: -94.487 Base-Backbone interact. energy: -0.123 local terms energy: -96.808400 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -22.049 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -328.091651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.091651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.091651 (E_RNA) where: Base-Base interactions energy: -228.754 where: short stacking energy: -100.733 Base-Backbone interact. energy: -0.161 local terms energy: -99.176195 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -29.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -318.746514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.746514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.746514 (E_RNA) where: Base-Base interactions energy: -230.510 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.143 local terms energy: -88.092598 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -318.276481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.276481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.276481 (E_RNA) where: Base-Base interactions energy: -220.511 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.753 local terms energy: -97.012915 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -314.349930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.349930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.349930 (E_RNA) where: Base-Base interactions energy: -219.845 where: short stacking energy: -92.515 Base-Backbone interact. energy: -0.054 local terms energy: -94.450724 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -292.689721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.689721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.689721 (E_RNA) where: Base-Base interactions energy: -205.312 where: short stacking energy: -86.072 Base-Backbone interact. energy: -0.008 local terms energy: -87.369827 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -23.642 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: 449 Temperature: 1.300000 Total energy: -297.824892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.824892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.824892 (E_RNA) where: Base-Base interactions energy: -203.990 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.244 local terms energy: -93.590844 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -182.551440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.551440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.551440 (E_RNA) where: Base-Base interactions energy: -115.430 where: short stacking energy: -59.607 Base-Backbone interact. energy: 0.061 local terms energy: -67.182651 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -9.993 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -356.295977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.295977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.295977 (E_RNA) where: Base-Base interactions energy: -248.190 where: short stacking energy: -101.597 Base-Backbone interact. energy: -0.027 local terms energy: -108.079022 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -331.605185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.605185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.605185 (E_RNA) where: Base-Base interactions energy: -234.056 where: short stacking energy: -97.211 Base-Backbone interact. energy: -0.046 local terms energy: -97.502884 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -338.454039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.454039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.454039 (E_RNA) where: Base-Base interactions energy: -237.739 where: short stacking energy: -94.864 Base-Backbone interact. energy: -0.100 local terms energy: -100.614203 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -332.163569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.163569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.163569 (E_RNA) where: Base-Base interactions energy: -234.360 where: short stacking energy: -94.290 Base-Backbone interact. energy: -0.240 local terms energy: -97.563370 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -18.760 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -322.097225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.097225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.097225 (E_RNA) where: Base-Base interactions energy: -229.017 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.107 local terms energy: -92.973710 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -323.538203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.538203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.538203 (E_RNA) where: Base-Base interactions energy: -223.646 where: short stacking energy: -96.190 Base-Backbone interact. energy: -1.272 local terms energy: -98.620109 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -304.665414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.665414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.665414 (E_RNA) where: Base-Base interactions energy: -224.340 where: short stacking energy: -86.722 Base-Backbone interact. energy: -0.029 local terms energy: -80.296123 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -10.873 flat angles C4'-P-C4' energy: -21.131 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -22.679 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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -314.107316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.107316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.107316 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -96.683 Base-Backbone interact. energy: -0.101 local terms energy: -88.931021 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -27.835 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: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -297.560806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.560806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.560806 (E_RNA) where: Base-Base interactions energy: -211.140 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.477 local terms energy: -85.943496 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -207.452431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.452431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.452431 (E_RNA) where: Base-Base interactions energy: -134.552 where: short stacking energy: -68.640 Base-Backbone interact. energy: -0.974 local terms energy: -71.926312 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -350.950687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.950687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.950687 (E_RNA) where: Base-Base interactions energy: -247.474 where: short stacking energy: -93.886 Base-Backbone interact. energy: -0.163 local terms energy: -103.314283 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -26.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -351.585536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.585536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.585536 (E_RNA) where: Base-Base interactions energy: -247.817 where: short stacking energy: -101.100 Base-Backbone interact. energy: -0.091 local terms energy: -103.676766 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -321.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.632837 (E_RNA) where: Base-Base interactions energy: -230.520 where: short stacking energy: -99.635 Base-Backbone interact. energy: -0.057 local terms energy: -91.055529 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -328.347921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.347921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.347921 (E_RNA) where: Base-Base interactions energy: -231.731 where: short stacking energy: -101.734 Base-Backbone interact. energy: 0.223 local terms energy: -96.840593 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -322.836559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.836559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.836559 (E_RNA) where: Base-Base interactions energy: -223.792 where: short stacking energy: -98.028 Base-Backbone interact. energy: -0.005 local terms energy: -99.039244 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -323.851798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.851798 (E_RNA) where: Base-Base interactions energy: -223.250 where: short stacking energy: -100.652 Base-Backbone interact. energy: -0.006 local terms energy: -100.596183 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -318.288138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.288138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.288138 (E_RNA) where: Base-Base interactions energy: -227.894 where: short stacking energy: -95.083 Base-Backbone interact. energy: 0.597 local terms energy: -90.990820 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -305.751154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.751154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.751154 (E_RNA) where: Base-Base interactions energy: -218.129 where: short stacking energy: -84.431 Base-Backbone interact. energy: -0.716 local terms energy: -86.906190 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -22.831 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -279.949835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.949835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.949835 (E_RNA) where: Base-Base interactions energy: -202.621 where: short stacking energy: -75.195 Base-Backbone interact. energy: 0.905 local terms energy: -78.233746 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -13.299 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -180.214834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.214834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.214834 (E_RNA) where: Base-Base interactions energy: -115.578 where: short stacking energy: -42.392 Base-Backbone interact. energy: 0.507 local terms energy: -65.142882 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -6.248 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: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -350.065672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.065672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.065672 (E_RNA) where: Base-Base interactions energy: -243.791 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.082 local terms energy: -106.192865 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -341.366689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.366689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.366689 (E_RNA) where: Base-Base interactions energy: -234.504 where: short stacking energy: -104.566 Base-Backbone interact. energy: -1.464 local terms energy: -105.399035 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -332.979206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.979206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.979206 (E_RNA) where: Base-Base interactions energy: -231.294 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.130 local terms energy: -101.555608 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -32.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -334.069694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.069694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.069694 (E_RNA) where: Base-Base interactions energy: -235.360 where: short stacking energy: -103.033 Base-Backbone interact. energy: 0.066 local terms energy: -98.775548 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -329.524973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.524973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.524973 (E_RNA) where: Base-Base interactions energy: -217.748 where: short stacking energy: -97.550 Base-Backbone interact. energy: -0.394 local terms energy: -111.382746 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -30.070 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: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -317.173985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.173985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.173985 (E_RNA) where: Base-Base interactions energy: -221.657 where: short stacking energy: -99.998 Base-Backbone interact. energy: -0.064 local terms energy: -95.452773 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -28.462 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: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -307.986631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.986631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.986631 (E_RNA) where: Base-Base interactions energy: -216.123 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.242 local terms energy: -91.621372 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -25.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -308.972500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.972500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.972500 (E_RNA) where: Base-Base interactions energy: -233.206 where: short stacking energy: -95.763 Base-Backbone interact. energy: -0.289 local terms energy: -75.477944 where: bonds (distance) C4'-P energy: -10.574 bonds (distance) P-C4' energy: -12.314 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -24.680 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -273.725506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.725506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.725506 (E_RNA) where: Base-Base interactions energy: -208.828 where: short stacking energy: -84.913 Base-Backbone interact. energy: -0.012 local terms energy: -64.884979 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -4.806 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -22.011 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: 452 Temperature: 1.350000 Total energy: -185.879218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.879218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.879218 (E_RNA) where: Base-Base interactions energy: -107.453 where: short stacking energy: -43.992 Base-Backbone interact. energy: -0.371 local terms energy: -78.055028 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -13.245 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: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -342.802172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.802172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.802172 (E_RNA) where: Base-Base interactions energy: -246.098 where: short stacking energy: -100.592 Base-Backbone interact. energy: -0.101 local terms energy: -96.603002 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -341.040812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.040812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.040812 (E_RNA) where: Base-Base interactions energy: -236.181 where: short stacking energy: -101.812 Base-Backbone interact. energy: -0.124 local terms energy: -104.736280 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -28.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -329.978003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.978003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.978003 (E_RNA) where: Base-Base interactions energy: -230.082 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.179 local terms energy: -99.716620 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -332.480695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.480695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.480695 (E_RNA) where: Base-Base interactions energy: -223.339 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.002 local terms energy: -109.139848 where: bonds (distance) C4'-P energy: -17.691 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -30.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -320.659359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.659359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.659359 (E_RNA) where: Base-Base interactions energy: -231.858 where: short stacking energy: -100.650 Base-Backbone interact. energy: -0.140 local terms energy: -88.661231 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -285.566754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.566754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.566754 (E_RNA) where: Base-Base interactions energy: -194.412 where: short stacking energy: -84.893 Base-Backbone interact. energy: -0.778 local terms energy: -90.376972 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -18.858 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -317.350999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.350999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.350999 (E_RNA) where: Base-Base interactions energy: -212.995 where: short stacking energy: -94.259 Base-Backbone interact. energy: -0.141 local terms energy: -104.214719 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -29.274 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: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -297.913565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.913565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.913565 (E_RNA) where: Base-Base interactions energy: -213.865 where: short stacking energy: -77.043 Base-Backbone interact. energy: 0.042 local terms energy: -84.090494 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -18.139 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: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -300.380328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.380328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.380328 (E_RNA) where: Base-Base interactions energy: -223.210 where: short stacking energy: -80.613 Base-Backbone interact. energy: -0.169 local terms energy: -77.002149 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -13.115 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -204.314721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.314721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.314721 (E_RNA) where: Base-Base interactions energy: -137.469 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.356 local terms energy: -66.489961 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -350.592418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.592418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.592418 (E_RNA) where: Base-Base interactions energy: -247.077 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.281 local terms energy: -103.234158 where: bonds (distance) C4'-P energy: -14.027 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -32.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -341.102860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.102860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.102860 (E_RNA) where: Base-Base interactions energy: -243.804 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.873 local terms energy: -96.426248 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -338.617292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.617292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.617292 (E_RNA) where: Base-Base interactions energy: -237.597 where: short stacking energy: -115.587 Base-Backbone interact. energy: -0.328 local terms energy: -100.692413 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -29.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -333.180439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.180439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.180439 (E_RNA) where: Base-Base interactions energy: -233.173 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.595 local terms energy: -99.412525 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -24.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -325.558838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.558838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.558838 (E_RNA) where: Base-Base interactions energy: -223.978 where: short stacking energy: -93.472 Base-Backbone interact. energy: -0.009 local terms energy: -101.572307 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -284.582066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.582066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.582066 (E_RNA) where: Base-Base interactions energy: -202.226 where: short stacking energy: -93.500 Base-Backbone interact. energy: -0.814 local terms energy: -81.541926 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -305.218537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.218537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.218537 (E_RNA) where: Base-Base interactions energy: -220.244 where: short stacking energy: -93.899 Base-Backbone interact. energy: -0.406 local terms energy: -84.568770 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -25.547 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: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -308.894153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.894153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.894153 (E_RNA) where: Base-Base interactions energy: -212.697 where: short stacking energy: -92.373 Base-Backbone interact. energy: -0.002 local terms energy: -96.194884 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -29.496 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: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -312.511918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.511918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.511918 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.001 local terms energy: -89.236912 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -191.385561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.385561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.385561 (E_RNA) where: Base-Base interactions energy: -119.231 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.360 local terms energy: -71.794350 where: bonds (distance) C4'-P energy: -17.533 bonds (distance) P-C4' energy: -16.012 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -11.653 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: 1, replica: 10 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -350.292688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.292688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.292688 (E_RNA) where: Base-Base interactions energy: -240.496 where: short stacking energy: -111.164 Base-Backbone interact. energy: -0.473 local terms energy: -109.323216 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -344.147144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.147144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.147144 (E_RNA) where: Base-Base interactions energy: -244.081 where: short stacking energy: -101.199 Base-Backbone interact. energy: -0.142 local terms energy: -99.923964 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -334.293956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.293956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.293956 (E_RNA) where: Base-Base interactions energy: -237.983 where: short stacking energy: -102.175 Base-Backbone interact. energy: 1.429 local terms energy: -97.740451 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -28.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -336.755278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.755278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.755278 (E_RNA) where: Base-Base interactions energy: -237.144 where: short stacking energy: -99.408 Base-Backbone interact. energy: -0.002 local terms energy: -99.608999 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -12.400 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -317.444913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.444913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.444913 (E_RNA) where: Base-Base interactions energy: -228.632 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.131 local terms energy: -88.681402 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -21.048 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: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -314.139531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.139531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.139531 (E_RNA) where: Base-Base interactions energy: -231.420 where: short stacking energy: -92.303 Base-Backbone interact. energy: -1.253 local terms energy: -81.466608 where: bonds (distance) C4'-P energy: -11.398 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -276.524144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.524144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.524144 (E_RNA) where: Base-Base interactions energy: -189.766 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.194 local terms energy: -86.564440 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -24.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -306.692114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.692114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.692114 (E_RNA) where: Base-Base interactions energy: -216.351 where: short stacking energy: -89.537 Base-Backbone interact. energy: -0.613 local terms energy: -89.727549 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -298.606629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.606629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.606629 (E_RNA) where: Base-Base interactions energy: -207.057 where: short stacking energy: -87.832 Base-Backbone interact. energy: -0.287 local terms energy: -91.263023 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -151.297924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.297924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.297924 (E_RNA) where: Base-Base interactions energy: -99.501 where: short stacking energy: -37.884 Base-Backbone interact. energy: 0.904 local terms energy: -52.700506 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 0.601 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: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -349.639500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.639500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.639500 (E_RNA) where: Base-Base interactions energy: -248.088 where: short stacking energy: -101.245 Base-Backbone interact. energy: -0.288 local terms energy: -101.263193 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -349.298980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.298980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.298980 (E_RNA) where: Base-Base interactions energy: -241.741 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.062 local terms energy: -107.496444 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -31.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -342.283117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.283117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.283117 (E_RNA) where: Base-Base interactions energy: -246.534 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.753 local terms energy: -94.995402 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -328.403392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.403392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.403392 (E_RNA) where: Base-Base interactions energy: -228.364 where: short stacking energy: -101.413 Base-Backbone interact. energy: -1.219 local terms energy: -98.819872 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -28.038 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: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -328.686513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.686513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.686513 (E_RNA) where: Base-Base interactions energy: -233.451 where: short stacking energy: -101.865 Base-Backbone interact. energy: -0.016 local terms energy: -95.220172 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -310.479964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.479964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.479964 (E_RNA) where: Base-Base interactions energy: -213.586 where: short stacking energy: -97.495 Base-Backbone interact. energy: -0.096 local terms energy: -96.797404 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -23.246 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: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -306.590119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.590119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.590119 (E_RNA) where: Base-Base interactions energy: -218.518 where: short stacking energy: -98.390 Base-Backbone interact. energy: -0.008 local terms energy: -88.063447 where: bonds (distance) C4'-P energy: -9.848 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -29.948 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: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -270.090494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.090494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.090494 (E_RNA) where: Base-Base interactions energy: -186.728 where: short stacking energy: -82.119 Base-Backbone interact. energy: -0.183 local terms energy: -83.179620 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -272.435375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.435375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.435375 (E_RNA) where: Base-Base interactions energy: -187.469 where: short stacking energy: -79.791 Base-Backbone interact. energy: -0.108 local terms energy: -84.858239 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -21.896 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -100.025384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.025384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.025384 (E_RNA) where: Base-Base interactions energy: -33.014 where: short stacking energy: -33.014 Base-Backbone interact. energy: -0.831 local terms energy: -66.179775 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -4.094 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: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -344.702250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.702250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.702250 (E_RNA) where: Base-Base interactions energy: -242.866 where: short stacking energy: -98.496 Base-Backbone interact. energy: -0.871 local terms energy: -100.965152 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -337.537901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.537901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.537901 (E_RNA) where: Base-Base interactions energy: -235.465 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.044 local terms energy: -102.028868 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -344.460243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.460243 (E_RNA) where: Base-Base interactions energy: -239.183 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.001 local terms energy: -105.276246 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -30.740 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: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -325.902915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.902915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.902915 (E_RNA) where: Base-Base interactions energy: -226.912 where: short stacking energy: -97.056 Base-Backbone interact. energy: -0.417 local terms energy: -98.573495 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -28.341 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: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -330.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.604962 (E_RNA) where: Base-Base interactions energy: -233.470 where: short stacking energy: -95.716 Base-Backbone interact. energy: -0.029 local terms energy: -97.105762 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -26.930 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -316.016497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.016497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.016497 (E_RNA) where: Base-Base interactions energy: -227.788 where: short stacking energy: -94.476 Base-Backbone interact. energy: -0.112 local terms energy: -88.116410 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -306.068662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.068662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.068662 (E_RNA) where: Base-Base interactions energy: -217.618 where: short stacking energy: -90.521 Base-Backbone interact. energy: 2.702 local terms energy: -91.152533 where: bonds (distance) C4'-P energy: -10.698 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -300.418693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.418693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.418693 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.180 local terms energy: -99.742614 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -23.051 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -248.763976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.763976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.763976 (E_RNA) where: Base-Base interactions energy: -167.029 where: short stacking energy: -66.404 Base-Backbone interact. energy: -0.398 local terms energy: -81.337457 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: -15.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -137.307287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.307287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.307287 (E_RNA) where: Base-Base interactions energy: -69.434 where: short stacking energy: -51.631 Base-Backbone interact. energy: -0.071 local terms energy: -67.802134 where: bonds (distance) C4'-P energy: -9.847 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -10.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -345.335316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.335316 (E_RNA) where: Base-Base interactions energy: -244.979 where: short stacking energy: -102.801 Base-Backbone interact. energy: -0.100 local terms energy: -100.256483 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -348.574077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.574077 (E_RNA) where: Base-Base interactions energy: -241.149 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.355 local terms energy: -107.069396 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -24.580 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -335.054736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.054736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.054736 (E_RNA) where: Base-Base interactions energy: -231.137 where: short stacking energy: -103.809 Base-Backbone interact. energy: -0.038 local terms energy: -103.879602 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -29.594 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: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -335.673273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.673273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.673273 (E_RNA) where: Base-Base interactions energy: -232.851 where: short stacking energy: -93.863 Base-Backbone interact. energy: -0.004 local terms energy: -102.818532 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -25.641 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: 458 Temperature: 1.100000 Total energy: -327.230428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.230428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.230428 (E_RNA) where: Base-Base interactions energy: -229.931 where: short stacking energy: -95.692 Base-Backbone interact. energy: -0.273 local terms energy: -97.025587 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -28.246 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: 6 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -314.165869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.165869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.165869 (E_RNA) where: Base-Base interactions energy: -211.968 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.165 local terms energy: -102.032607 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -28.477 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -307.679625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.679625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.679625 (E_RNA) where: Base-Base interactions energy: -216.699 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.088 local terms energy: -90.892903 where: bonds (distance) C4'-P energy: -12.519 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -303.650981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.650981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.650981 (E_RNA) where: Base-Base interactions energy: -210.131 where: short stacking energy: -87.120 Base-Backbone interact. energy: -0.862 local terms energy: -92.658401 where: bonds (distance) C4'-P energy: -10.502 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -27.989 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: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -269.809531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.809531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.809531 (E_RNA) where: Base-Base interactions energy: -184.386 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.204 local terms energy: -85.219367 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -103.560502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.560502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.560502 (E_RNA) where: Base-Base interactions energy: -44.488 where: short stacking energy: -27.867 Base-Backbone interact. energy: 1.537 local terms energy: -60.608956 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -2.175 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: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -338.144963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.144963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.144963 (E_RNA) where: Base-Base interactions energy: -231.933 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.027 local terms energy: -106.185052 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -344.420505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.420505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.420505 (E_RNA) where: Base-Base interactions energy: -241.132 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.854 local terms energy: -102.435186 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -23.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -328.711835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.711835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.711835 (E_RNA) where: Base-Base interactions energy: -224.848 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.036 local terms energy: -103.827868 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -329.407291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.407291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.407291 (E_RNA) where: Base-Base interactions energy: -225.778 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.024 local terms energy: -103.605945 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -332.234198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.234198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.234198 (E_RNA) where: Base-Base interactions energy: -233.130 where: short stacking energy: -98.083 Base-Backbone interact. energy: -0.760 local terms energy: -98.343656 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -27.876 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: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -323.069859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.069859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.069859 (E_RNA) where: Base-Base interactions energy: -225.690 where: short stacking energy: -93.592 Base-Backbone interact. energy: -0.098 local terms energy: -97.281324 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -307.339325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.339325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.339325 (E_RNA) where: Base-Base interactions energy: -206.982 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.002 local terms energy: -100.355084 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -317.196427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.196427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.196427 (E_RNA) where: Base-Base interactions energy: -218.173 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.137 local terms energy: -98.885881 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -284.697394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.697394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.697394 (E_RNA) where: Base-Base interactions energy: -198.341 where: short stacking energy: -83.129 Base-Backbone interact. energy: -0.326 local terms energy: -86.030763 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -17.511 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: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -98.608005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.608005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.608005 (E_RNA) where: Base-Base interactions energy: -52.768 where: short stacking energy: -31.997 Base-Backbone interact. energy: 1.979 local terms energy: -47.818519 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -340.560314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.560314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.560314 (E_RNA) where: Base-Base interactions energy: -246.555 where: short stacking energy: -100.944 Base-Backbone interact. energy: -1.452 local terms energy: -92.553180 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -27.207 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: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -345.619225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.619225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.619225 (E_RNA) where: Base-Base interactions energy: -237.740 where: short stacking energy: -103.828 Base-Backbone interact. energy: -0.001 local terms energy: -107.878339 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -31.694 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: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -340.322441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.322441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.322441 (E_RNA) where: Base-Base interactions energy: -240.417 where: short stacking energy: -103.383 Base-Backbone interact. energy: -0.323 local terms energy: -99.582714 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -28.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -320.645263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.645263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.645263 (E_RNA) where: Base-Base interactions energy: -234.465 where: short stacking energy: -98.340 Base-Backbone interact. energy: -0.129 local terms energy: -86.051006 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: -23.734 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: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -326.839477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.839477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.839477 (E_RNA) where: Base-Base interactions energy: -223.209 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.006 local terms energy: -103.624329 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -317.740095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.740095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.740095 (E_RNA) where: Base-Base interactions energy: -225.409 where: short stacking energy: -96.787 Base-Backbone interact. energy: -0.018 local terms energy: -92.313098 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -15.256 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -317.699244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.699244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.699244 (E_RNA) where: Base-Base interactions energy: -223.380 where: short stacking energy: -98.841 Base-Backbone interact. energy: 0.291 local terms energy: -94.609877 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -307.339587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.339587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.339587 (E_RNA) where: Base-Base interactions energy: -215.754 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.034 local terms energy: -91.551286 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -257.255703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.255703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.255703 (E_RNA) where: Base-Base interactions energy: -179.744 where: short stacking energy: -79.430 Base-Backbone interact. energy: -0.299 local terms energy: -77.212507 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -25.672 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: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -94.310309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.310309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.310309 (E_RNA) where: Base-Base interactions energy: -44.684 where: short stacking energy: -39.406 Base-Backbone interact. energy: 2.299 local terms energy: -51.925416 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -2.921 tors. eta vs tors. theta energy: 0.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -335.204367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.204367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.204367 (E_RNA) where: Base-Base interactions energy: -237.463 where: short stacking energy: -95.711 Base-Backbone interact. energy: -0.254 local terms energy: -97.487967 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -18.844 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -23.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -334.681123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.681123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.681123 (E_RNA) where: Base-Base interactions energy: -230.765 where: short stacking energy: -98.373 Base-Backbone interact. energy: -0.077 local terms energy: -103.839187 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -329.759408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.759408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.759408 (E_RNA) where: Base-Base interactions energy: -239.181 where: short stacking energy: -103.122 Base-Backbone interact. energy: -0.004 local terms energy: -90.574826 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -27.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -338.115943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.115943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.115943 (E_RNA) where: Base-Base interactions energy: -235.651 where: short stacking energy: -102.856 Base-Backbone interact. energy: -0.883 local terms energy: -101.582057 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -30.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -324.295731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.295731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.295731 (E_RNA) where: Base-Base interactions energy: -235.560 where: short stacking energy: -104.125 Base-Backbone interact. energy: -0.032 local terms energy: -88.703380 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -312.892494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.892494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.892494 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -101.262 Base-Backbone interact. energy: -0.000 local terms energy: -85.573199 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -28.247 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: 461 Temperature: 1.200000 Total energy: -314.037807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.037807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.037807 (E_RNA) where: Base-Base interactions energy: -216.286 where: short stacking energy: -93.074 Base-Backbone interact. energy: -0.693 local terms energy: -97.058967 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -30.241 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: 461 Temperature: 1.250000 Total energy: -293.057606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.057606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.057606 (E_RNA) where: Base-Base interactions energy: -212.638 where: short stacking energy: -86.766 Base-Backbone interact. energy: 0.638 local terms energy: -81.057731 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -13.629 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -307.449473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.449473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.449473 (E_RNA) where: Base-Base interactions energy: -219.934 where: short stacking energy: -90.137 Base-Backbone interact. energy: -1.205 local terms energy: -86.310489 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -25.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -104.137707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.137707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.137707 (E_RNA) where: Base-Base interactions energy: -51.138 where: short stacking energy: -27.144 Base-Backbone interact. energy: -0.375 local terms energy: -52.625150 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -6.685 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: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -347.649851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.649851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.649851 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.392 local terms energy: -109.804400 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -29.343 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -343.688723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.688723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.688723 (E_RNA) where: Base-Base interactions energy: -241.208 where: short stacking energy: -95.918 Base-Backbone interact. energy: -0.285 local terms energy: -102.195615 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -24.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -345.047756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.047756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.047756 (E_RNA) where: Base-Base interactions energy: -239.168 where: short stacking energy: -95.966 Base-Backbone interact. energy: -0.197 local terms energy: -105.682307 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -27.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -319.726209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.726209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.726209 (E_RNA) where: Base-Base interactions energy: -223.079 where: short stacking energy: -100.807 Base-Backbone interact. energy: -0.015 local terms energy: -96.631945 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -26.164 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -327.062529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.062529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.062529 (E_RNA) where: Base-Base interactions energy: -230.202 where: short stacking energy: -98.602 Base-Backbone interact. energy: -0.255 local terms energy: -96.605483 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -25.591 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: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -289.379860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.379860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.379860 (E_RNA) where: Base-Base interactions energy: -205.303 where: short stacking energy: -87.769 Base-Backbone interact. energy: -0.024 local terms energy: -84.053365 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -24.718 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: 3 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -318.716229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.716229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.716229 (E_RNA) where: Base-Base interactions energy: -225.451 where: short stacking energy: -95.667 Base-Backbone interact. energy: -0.001 local terms energy: -93.263954 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -304.224936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.224936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.224936 (E_RNA) where: Base-Base interactions energy: -205.730 where: short stacking energy: -100.474 Base-Backbone interact. energy: -0.013 local terms energy: -98.481766 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -29.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -285.535647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.535647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.535647 (E_RNA) where: Base-Base interactions energy: -202.453 where: short stacking energy: -93.983 Base-Backbone interact. energy: -0.133 local terms energy: -82.949106 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -11.616 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -100.541483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.541483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.541483 (E_RNA) where: Base-Base interactions energy: -35.293 where: short stacking energy: -31.286 Base-Backbone interact. energy: 0.866 local terms energy: -66.115012 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -13.948 flat angles P-C4'-P energy: -10.699 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: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -346.074772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.074772 (E_RNA) where: Base-Base interactions energy: -238.385 where: short stacking energy: -108.685 Base-Backbone interact. energy: -1.104 local terms energy: -106.585483 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -345.199589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.199589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.199589 (E_RNA) where: Base-Base interactions energy: -243.434 where: short stacking energy: -101.537 Base-Backbone interact. energy: 0.955 local terms energy: -102.720772 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -332.243154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.243154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.243154 (E_RNA) where: Base-Base interactions energy: -229.630 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.001 local terms energy: -102.612156 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -324.984530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.984530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.984530 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.016 local terms energy: -97.070119 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -318.905937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.905937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905937 (E_RNA) where: Base-Base interactions energy: -223.811 where: short stacking energy: -94.906 Base-Backbone interact. energy: -1.207 local terms energy: -93.887842 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -320.109721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.109721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.109721 (E_RNA) where: Base-Base interactions energy: -219.030 where: short stacking energy: -100.017 Base-Backbone interact. energy: 0.399 local terms energy: -101.478871 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -316.682383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.682383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.682383 (E_RNA) where: Base-Base interactions energy: -222.222 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.272 local terms energy: -94.188355 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -325.505263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.505263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.505263 (E_RNA) where: Base-Base interactions energy: -224.596 where: short stacking energy: -96.852 Base-Backbone interact. energy: 1.056 local terms energy: -101.964833 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -29.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -307.442754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.442754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.442754 (E_RNA) where: Base-Base interactions energy: -205.305 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.004 local terms energy: -102.134232 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -30.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -101.616716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.616716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.616716 (E_RNA) where: Base-Base interactions energy: -43.009 where: short stacking energy: -43.009 Base-Backbone interact. energy: -0.016 local terms energy: -58.592284 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -348.304185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.304185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.304185 (E_RNA) where: Base-Base interactions energy: -245.146 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.307 local terms energy: -102.851126 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -350.568252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.568252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.568252 (E_RNA) where: Base-Base interactions energy: -240.178 where: short stacking energy: -108.110 Base-Backbone interact. energy: -0.009 local terms energy: -110.380856 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -337.156873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.156873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.156873 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -97.869 Base-Backbone interact. energy: -2.055 local terms energy: -97.553480 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -30.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -335.237622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.237622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.237622 (E_RNA) where: Base-Base interactions energy: -234.231 where: short stacking energy: -103.044 Base-Backbone interact. energy: -0.004 local terms energy: -101.002897 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -33.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -331.713213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.713213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.713213 (E_RNA) where: Base-Base interactions energy: -224.510 where: short stacking energy: -93.547 Base-Backbone interact. energy: -1.065 local terms energy: -106.138220 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -29.482 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: 464 Temperature: 1.150000 Total energy: -319.089508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.089508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.089508 (E_RNA) where: Base-Base interactions energy: -223.851 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.009 local terms energy: -95.230031 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -319.161787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.161787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.161787 (E_RNA) where: Base-Base interactions energy: -223.520 where: short stacking energy: -94.719 Base-Backbone interact. energy: -0.219 local terms energy: -95.422587 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -304.036052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.036052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.036052 (E_RNA) where: Base-Base interactions energy: -216.898 where: short stacking energy: -88.188 Base-Backbone interact. energy: 0.969 local terms energy: -88.106553 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -24.198 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: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -299.144208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.144208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.144208 (E_RNA) where: Base-Base interactions energy: -214.777 where: short stacking energy: -91.461 Base-Backbone interact. energy: -0.678 local terms energy: -83.688783 where: bonds (distance) C4'-P energy: -9.319 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -104.885929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.885929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.885929 (E_RNA) where: Base-Base interactions energy: -39.710 where: short stacking energy: -39.620 Base-Backbone interact. energy: -0.079 local terms energy: -65.096962 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -9.086 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -346.377306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.377306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.377306 (E_RNA) where: Base-Base interactions energy: -248.369 where: short stacking energy: -100.477 Base-Backbone interact. energy: -0.140 local terms energy: -97.867912 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -340.402229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.402229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.402229 (E_RNA) where: Base-Base interactions energy: -243.855 where: short stacking energy: -105.518 Base-Backbone interact. energy: -0.012 local terms energy: -96.535691 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -19.328 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -338.165488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.165488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.165488 (E_RNA) where: Base-Base interactions energy: -229.719 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.037 local terms energy: -108.409961 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -330.815262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.815262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.815262 (E_RNA) where: Base-Base interactions energy: -230.922 where: short stacking energy: -96.639 Base-Backbone interact. energy: -0.003 local terms energy: -99.891118 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -30.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -325.747764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.747764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.747764 (E_RNA) where: Base-Base interactions energy: -231.360 where: short stacking energy: -88.660 Base-Backbone interact. energy: -0.186 local terms energy: -94.201875 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -315.775923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.775923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.775923 (E_RNA) where: Base-Base interactions energy: -213.080 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.379 local terms energy: -102.316168 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -19.770 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -31.328 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: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -314.077466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.077466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.077466 (E_RNA) where: Base-Base interactions energy: -225.612 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.215 local terms energy: -88.250610 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -13.754 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -28.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -302.535772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.535772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.535772 (E_RNA) where: Base-Base interactions energy: -212.477 where: short stacking energy: -88.585 Base-Backbone interact. energy: -0.072 local terms energy: -89.986711 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -24.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -293.365475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.365475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.365475 (E_RNA) where: Base-Base interactions energy: -208.242 where: short stacking energy: -80.722 Base-Backbone interact. energy: 1.628 local terms energy: -86.751733 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -96.701910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.701910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.701910 (E_RNA) where: Base-Base interactions energy: -25.274 where: short stacking energy: -20.866 Base-Backbone interact. energy: -0.060 local terms energy: -71.367260 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: 1.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -347.945092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.945092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.945092 (E_RNA) where: Base-Base interactions energy: -238.185 where: short stacking energy: -103.869 Base-Backbone interact. energy: -0.723 local terms energy: -109.036544 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -344.514787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.514787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.514787 (E_RNA) where: Base-Base interactions energy: -237.513 where: short stacking energy: -98.815 Base-Backbone interact. energy: -0.007 local terms energy: -106.994725 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -26.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -342.461126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.461126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.461126 (E_RNA) where: Base-Base interactions energy: -239.184 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.945 local terms energy: -102.331403 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -28.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -328.987880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.987880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.987880 (E_RNA) where: Base-Base interactions energy: -227.021 where: short stacking energy: -100.310 Base-Backbone interact. energy: -0.001 local terms energy: -101.965792 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -329.751987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.751987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.751987 (E_RNA) where: Base-Base interactions energy: -231.088 where: short stacking energy: -98.406 Base-Backbone interact. energy: -2.853 local terms energy: -95.811045 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -31.682 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -324.043905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.043905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.043905 (E_RNA) where: Base-Base interactions energy: -222.915 where: short stacking energy: -103.754 Base-Backbone interact. energy: -0.002 local terms energy: -101.127298 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -306.559905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.559905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.559905 (E_RNA) where: Base-Base interactions energy: -208.980 where: short stacking energy: -94.113 Base-Backbone interact. energy: 0.125 local terms energy: -97.704463 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -312.040980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.040980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.040980 (E_RNA) where: Base-Base interactions energy: -213.732 where: short stacking energy: -96.071 Base-Backbone interact. energy: -0.002 local terms energy: -98.306579 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -297.608528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.608528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.608528 (E_RNA) where: Base-Base interactions energy: -210.291 where: short stacking energy: -93.170 Base-Backbone interact. energy: -0.297 local terms energy: -87.020147 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -108.037682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.037682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.037682 (E_RNA) where: Base-Base interactions energy: -32.806 where: short stacking energy: -27.816 Base-Backbone interact. energy: -0.297 local terms energy: -74.934811 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -350.714428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.714428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.714428 (E_RNA) where: Base-Base interactions energy: -244.141 where: short stacking energy: -103.641 Base-Backbone interact. energy: -0.443 local terms energy: -106.130191 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -349.523287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.523287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.523287 (E_RNA) where: Base-Base interactions energy: -240.246 where: short stacking energy: -103.397 Base-Backbone interact. energy: -0.001 local terms energy: -109.276272 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -340.603051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.603051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.603051 (E_RNA) where: Base-Base interactions energy: -236.005 where: short stacking energy: -98.817 Base-Backbone interact. energy: -1.056 local terms energy: -103.541240 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -335.092336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.092336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.092336 (E_RNA) where: Base-Base interactions energy: -239.911 where: short stacking energy: -102.742 Base-Backbone interact. energy: -0.617 local terms energy: -94.565021 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -328.868495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.868495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.868495 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -101.699 Base-Backbone interact. energy: -0.006 local terms energy: -100.563070 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -326.414502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.414502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.414502 (E_RNA) where: Base-Base interactions energy: -226.036 where: short stacking energy: -96.309 Base-Backbone interact. energy: -0.191 local terms energy: -100.187886 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -316.435052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.435052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.435052 (E_RNA) where: Base-Base interactions energy: -226.995 where: short stacking energy: -92.338 Base-Backbone interact. energy: -0.140 local terms energy: -89.299970 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -302.221353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.221353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.221353 (E_RNA) where: Base-Base interactions energy: -205.532 where: short stacking energy: -84.565 Base-Backbone interact. energy: -0.077 local terms energy: -96.612071 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -297.885643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.885643 (E_RNA) where: Base-Base interactions energy: -207.795 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.208 local terms energy: -89.882303 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -24.504 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: 9 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -98.146586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.146586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.146586 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -30.917 Base-Backbone interact. energy: -1.889 local terms energy: -60.462723 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -6.706 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -348.375823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.375823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.375823 (E_RNA) where: Base-Base interactions energy: -239.274 where: short stacking energy: -106.597 Base-Backbone interact. energy: -0.085 local terms energy: -109.016827 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -337.625513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.625513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.625513 (E_RNA) where: Base-Base interactions energy: -237.791 where: short stacking energy: -91.568 Base-Backbone interact. energy: -0.314 local terms energy: -99.519679 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -28.858 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: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -331.734604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.734604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.734604 (E_RNA) where: Base-Base interactions energy: -231.707 where: short stacking energy: -91.758 Base-Backbone interact. energy: 0.046 local terms energy: -100.074389 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -329.707666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.707666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.707666 (E_RNA) where: Base-Base interactions energy: -226.594 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.013 local terms energy: -103.100653 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -321.724361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.724361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.724361 (E_RNA) where: Base-Base interactions energy: -227.623 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.709 local terms energy: -93.393039 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -317.421327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.421327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.421327 (E_RNA) where: Base-Base interactions energy: -222.850 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.065 local terms energy: -94.506901 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -309.162033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.162033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.162033 (E_RNA) where: Base-Base interactions energy: -210.968 where: short stacking energy: -85.217 Base-Backbone interact. energy: -0.019 local terms energy: -98.175132 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -25.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -301.259096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.259096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.259096 (E_RNA) where: Base-Base interactions energy: -219.485 where: short stacking energy: -90.116 Base-Backbone interact. energy: -0.078 local terms energy: -81.696327 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -302.645208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.645208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.645208 (E_RNA) where: Base-Base interactions energy: -204.777 where: short stacking energy: -88.731 Base-Backbone interact. energy: -0.880 local terms energy: -96.988463 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -25.915 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: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -104.936692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.936692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.936692 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -40.769 Base-Backbone interact. energy: 0.875 local terms energy: -65.042742 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -17.984 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -4.025 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -351.679260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.679260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.679260 (E_RNA) where: Base-Base interactions energy: -244.095 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.004 local terms energy: -107.580174 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -29.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -349.640540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.640540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.640540 (E_RNA) where: Base-Base interactions energy: -245.115 where: short stacking energy: -109.231 Base-Backbone interact. energy: -1.072 local terms energy: -103.453077 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -30.863 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: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -341.374928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.374928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.374928 (E_RNA) where: Base-Base interactions energy: -234.030 where: short stacking energy: -102.060 Base-Backbone interact. energy: -0.757 local terms energy: -106.587857 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -340.343525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.343525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.343525 (E_RNA) where: Base-Base interactions energy: -232.561 where: short stacking energy: -98.279 Base-Backbone interact. energy: -0.488 local terms energy: -107.294846 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -326.101133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.101133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.101133 (E_RNA) where: Base-Base interactions energy: -238.457 where: short stacking energy: -97.223 Base-Backbone interact. energy: -0.010 local terms energy: -87.634817 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -28.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -318.997917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.997917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.997917 (E_RNA) where: Base-Base interactions energy: -233.567 where: short stacking energy: -95.738 Base-Backbone interact. energy: -0.095 local terms energy: -85.335617 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -8.419 tors. eta vs tors. theta energy: -26.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -315.203081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.203081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.203081 (E_RNA) where: Base-Base interactions energy: -225.521 where: short stacking energy: -99.087 Base-Backbone interact. energy: 0.012 local terms energy: -89.694147 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -303.347988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.347988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.347988 (E_RNA) where: Base-Base interactions energy: -208.319 where: short stacking energy: -90.957 Base-Backbone interact. energy: -0.045 local terms energy: -94.983596 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -9.618 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -297.482103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.482103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.482103 (E_RNA) where: Base-Base interactions energy: -202.514 where: short stacking energy: -94.612 Base-Backbone interact. energy: -0.257 local terms energy: -94.710864 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -118.438519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.438519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.438519 (E_RNA) where: Base-Base interactions energy: -65.606 where: short stacking energy: -37.784 Base-Backbone interact. energy: -0.302 local terms energy: -52.530522 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -11.707 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -6.820 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: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -347.305486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.305486 (E_RNA) where: Base-Base interactions energy: -249.854 where: short stacking energy: -94.057 Base-Backbone interact. energy: -0.037 local terms energy: -97.414193 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -23.722 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -343.967082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.967082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.967082 (E_RNA) where: Base-Base interactions energy: -243.142 where: short stacking energy: -102.959 Base-Backbone interact. energy: -0.044 local terms energy: -100.781344 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -29.692 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: 4 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -348.276687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.276687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.276687 (E_RNA) where: Base-Base interactions energy: -240.916 where: short stacking energy: -107.570 Base-Backbone interact. energy: -0.000 local terms energy: -107.360246 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -330.553743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.553743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.553743 (E_RNA) where: Base-Base interactions energy: -238.493 where: short stacking energy: -102.041 Base-Backbone interact. energy: -0.294 local terms energy: -91.766955 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -29.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -309.196432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.196432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.196432 (E_RNA) where: Base-Base interactions energy: -216.614 where: short stacking energy: -97.013 Base-Backbone interact. energy: -0.049 local terms energy: -92.532913 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -330.770880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.770880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.770880 (E_RNA) where: Base-Base interactions energy: -231.830 where: short stacking energy: -94.498 Base-Backbone interact. energy: -0.511 local terms energy: -98.429722 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -29.060 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: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -310.522861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.522861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.522861 (E_RNA) where: Base-Base interactions energy: -223.219 where: short stacking energy: -78.529 Base-Backbone interact. energy: -0.195 local terms energy: -87.109094 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -23.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -300.745961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.745961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.745961 (E_RNA) where: Base-Base interactions energy: -207.582 where: short stacking energy: -88.343 Base-Backbone interact. energy: -0.621 local terms energy: -92.543541 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -25.025 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: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -294.468505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.468505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.468505 (E_RNA) where: Base-Base interactions energy: -205.083 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.858 local terms energy: -88.528104 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -23.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -108.326676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.326676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.326676 (E_RNA) where: Base-Base interactions energy: -54.117 where: short stacking energy: -28.522 Base-Backbone interact. energy: -0.301 local terms energy: -53.908916 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -12.515 flat angles P-C4'-P energy: -4.501 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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -346.255024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.255024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.255024 (E_RNA) where: Base-Base interactions energy: -246.099 where: short stacking energy: -92.176 Base-Backbone interact. energy: -0.305 local terms energy: -99.851056 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -331.809562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.809562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.809562 (E_RNA) where: Base-Base interactions energy: -232.377 where: short stacking energy: -96.463 Base-Backbone interact. energy: 0.051 local terms energy: -99.483217 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -336.060377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.060377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.060377 (E_RNA) where: Base-Base interactions energy: -235.614 where: short stacking energy: -103.198 Base-Backbone interact. energy: -0.090 local terms energy: -100.356763 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -333.174543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.174543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.174543 (E_RNA) where: Base-Base interactions energy: -236.043 where: short stacking energy: -95.390 Base-Backbone interact. energy: -0.464 local terms energy: -96.667765 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -29.015 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: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -333.473446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.473446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.473446 (E_RNA) where: Base-Base interactions energy: -240.502 where: short stacking energy: -98.583 Base-Backbone interact. energy: -0.082 local terms energy: -92.888828 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -27.352 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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -321.579379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.579379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.579379 (E_RNA) where: Base-Base interactions energy: -223.691 where: short stacking energy: -98.427 Base-Backbone interact. energy: -0.018 local terms energy: -97.870330 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -27.590 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: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -321.699638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.699638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.699638 (E_RNA) where: Base-Base interactions energy: -224.371 where: short stacking energy: -101.088 Base-Backbone interact. energy: -0.719 local terms energy: -96.609136 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -316.407843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.407843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.407843 (E_RNA) where: Base-Base interactions energy: -215.709 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.692 local terms energy: -100.007455 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -26.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -307.649476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.649476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.649476 (E_RNA) where: Base-Base interactions energy: -203.027 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.014 local terms energy: -104.608739 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -107.440507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.440507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.440507 (E_RNA) where: Base-Base interactions energy: -44.383 where: short stacking energy: -43.324 Base-Backbone interact. energy: -0.318 local terms energy: -62.739912 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -9.905 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -6.662 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: 1, replica: 4 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -345.092132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.092132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.092132 (E_RNA) where: Base-Base interactions energy: -235.843 where: short stacking energy: -95.299 Base-Backbone interact. energy: -0.256 local terms energy: -108.993066 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -26.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -349.342553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.342553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.342553 (E_RNA) where: Base-Base interactions energy: -251.835 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.363 local terms energy: -97.144354 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -29.626 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: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -338.504972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.504972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.504972 (E_RNA) where: Base-Base interactions energy: -236.720 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.003 local terms energy: -101.782549 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -324.498070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.498070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.498070 (E_RNA) where: Base-Base interactions energy: -226.461 where: short stacking energy: -97.941 Base-Backbone interact. energy: -0.789 local terms energy: -97.247922 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -307.963010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.963010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.963010 (E_RNA) where: Base-Base interactions energy: -212.115 where: short stacking energy: -91.871 Base-Backbone interact. energy: -0.016 local terms energy: -95.831930 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -17.158 tors. eta vs tors. theta energy: -24.722 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: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -303.493519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.493519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.493519 (E_RNA) where: Base-Base interactions energy: -208.337 where: short stacking energy: -80.290 Base-Backbone interact. energy: 0.249 local terms energy: -95.406349 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -23.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -310.471103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.471103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.471103 (E_RNA) where: Base-Base interactions energy: -220.145 where: short stacking energy: -89.513 Base-Backbone interact. energy: -0.069 local terms energy: -90.256995 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -311.721680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.721680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.721680 (E_RNA) where: Base-Base interactions energy: -222.123 where: short stacking energy: -94.999 Base-Backbone interact. energy: -0.054 local terms energy: -89.544053 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -306.369855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.369855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.369855 (E_RNA) where: Base-Base interactions energy: -227.717 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.676 local terms energy: -77.976580 where: bonds (distance) C4'-P energy: -7.262 bonds (distance) P-C4' energy: -12.631 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -28.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -117.692392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.692392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.692392 (E_RNA) where: Base-Base interactions energy: -67.217 where: short stacking energy: -23.386 Base-Backbone interact. energy: -0.403 local terms energy: -50.071972 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -350.247323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.247323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.247323 (E_RNA) where: Base-Base interactions energy: -250.053 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.051 local terms energy: -100.143744 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -338.405487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.405487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.405487 (E_RNA) where: Base-Base interactions energy: -236.308 where: short stacking energy: -94.321 Base-Backbone interact. energy: -0.138 local terms energy: -101.958620 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -28.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -333.734256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.734256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.734256 (E_RNA) where: Base-Base interactions energy: -237.355 where: short stacking energy: -105.666 Base-Backbone interact. energy: -0.632 local terms energy: -95.747673 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -334.552985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.552985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.552985 (E_RNA) where: Base-Base interactions energy: -233.230 where: short stacking energy: -105.341 Base-Backbone interact. energy: -0.130 local terms energy: -101.192724 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -29.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -316.265129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.265129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.265129 (E_RNA) where: Base-Base interactions energy: -223.633 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.169 local terms energy: -92.463574 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -21.896 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: 473 Temperature: 1.150000 Total energy: -324.515508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.515508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.515508 (E_RNA) where: Base-Base interactions energy: -232.473 where: short stacking energy: -103.659 Base-Backbone interact. energy: -0.004 local terms energy: -92.038383 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -311.743435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.743435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.743435 (E_RNA) where: Base-Base interactions energy: -221.822 where: short stacking energy: -93.069 Base-Backbone interact. energy: -0.541 local terms energy: -89.380172 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -312.268660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.268660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.268660 (E_RNA) where: Base-Base interactions energy: -212.612 where: short stacking energy: -86.691 Base-Backbone interact. energy: -0.576 local terms energy: -99.079843 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -294.578810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.578810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.578810 (E_RNA) where: Base-Base interactions energy: -219.914 where: short stacking energy: -83.629 Base-Backbone interact. energy: -1.282 local terms energy: -73.382717 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -115.097648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.097648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.097648 (E_RNA) where: Base-Base interactions energy: -54.971 where: short stacking energy: -43.370 Base-Backbone interact. energy: -0.096 local terms energy: -60.030356 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -12.980 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: 474 Temperature: 0.900000 Total energy: -350.280728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.280728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.280728 (E_RNA) where: Base-Base interactions energy: -246.462 where: short stacking energy: -107.313 Base-Backbone interact. energy: -0.166 local terms energy: -103.653013 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -31.359 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -335.312043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.312043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.312043 (E_RNA) where: Base-Base interactions energy: -234.889 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.010 local terms energy: -100.413329 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -343.586120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.586120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.586120 (E_RNA) where: Base-Base interactions energy: -240.888 where: short stacking energy: -107.484 Base-Backbone interact. energy: -0.632 local terms energy: -102.065991 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -330.870858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.870858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.870858 (E_RNA) where: Base-Base interactions energy: -224.992 where: short stacking energy: -93.916 Base-Backbone interact. energy: -0.001 local terms energy: -105.878149 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -29.331 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: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -324.742414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.742414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.742414 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -90.820 Base-Backbone interact. energy: -0.095 local terms energy: -105.669298 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -30.800 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: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -313.979418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.979418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.979418 (E_RNA) where: Base-Base interactions energy: -215.104 where: short stacking energy: -98.624 Base-Backbone interact. energy: -0.001 local terms energy: -98.874304 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -28.670 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: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -302.898649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.898649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.898649 (E_RNA) where: Base-Base interactions energy: -205.182 where: short stacking energy: -84.406 Base-Backbone interact. energy: -0.734 local terms energy: -96.982531 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -16.247 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -308.094293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.094293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.094293 (E_RNA) where: Base-Base interactions energy: -210.894 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.297 local terms energy: -96.902946 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -27.810 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: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -303.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.398267 (E_RNA) where: Base-Base interactions energy: -217.130 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.094 local terms energy: -86.174114 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -22.938 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: 9 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -131.955203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.955203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.955203 (E_RNA) where: Base-Base interactions energy: -60.156 where: short stacking energy: -42.157 Base-Backbone interact. energy: -1.242 local terms energy: -70.557195 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -15.730 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: 1, replica: 4 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -348.896278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.896278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.896278 (E_RNA) where: Base-Base interactions energy: -245.504 where: short stacking energy: -108.012 Base-Backbone interact. energy: 0.877 local terms energy: -104.269032 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -28.536 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: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -342.614835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.614835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.614835 (E_RNA) where: Base-Base interactions energy: -236.399 where: short stacking energy: -102.062 Base-Backbone interact. energy: 0.092 local terms energy: -106.307998 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -18.515 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -29.693 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: 475 Temperature: 1.000000 Total energy: -328.970345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.970345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.970345 (E_RNA) where: Base-Base interactions energy: -230.634 where: short stacking energy: -101.823 Base-Backbone interact. energy: -0.015 local terms energy: -98.321655 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -333.887848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.887848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.887848 (E_RNA) where: Base-Base interactions energy: -242.422 where: short stacking energy: -97.421 Base-Backbone interact. energy: -0.528 local terms energy: -90.938009 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -27.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -324.092262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.092262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.092262 (E_RNA) where: Base-Base interactions energy: -230.771 where: short stacking energy: -96.418 Base-Backbone interact. energy: -0.103 local terms energy: -93.218105 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -309.156641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.156641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.156641 (E_RNA) where: Base-Base interactions energy: -227.214 where: short stacking energy: -95.525 Base-Backbone interact. energy: -0.549 local terms energy: -81.393661 where: bonds (distance) C4'-P energy: -6.095 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -305.520436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.520436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.520436 (E_RNA) where: Base-Base interactions energy: -217.919 where: short stacking energy: -93.603 Base-Backbone interact. energy: -0.025 local terms energy: -87.577194 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -296.619578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.619578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.619578 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -90.785 Base-Backbone interact. energy: -0.006 local terms energy: -87.022688 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -9.404 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -27.541 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: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -303.863417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.863417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.863417 (E_RNA) where: Base-Base interactions energy: -219.805 where: short stacking energy: -91.391 Base-Backbone interact. energy: 0.890 local terms energy: -84.947731 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -23.775 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: 9 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -102.773938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.773938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.773938 (E_RNA) where: Base-Base interactions energy: -36.553 where: short stacking energy: -32.873 Base-Backbone interact. energy: 0.534 local terms energy: -66.754646 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -8.324 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -352.194636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.194636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.194636 (E_RNA) where: Base-Base interactions energy: -245.690 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.817 local terms energy: -105.688099 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -22.770 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -29.531 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: 476 Temperature: 0.950000 Total energy: -340.797157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.797157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.797157 (E_RNA) where: Base-Base interactions energy: -242.652 where: short stacking energy: -104.766 Base-Backbone interact. energy: -0.005 local terms energy: -98.140367 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -331.368344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.368344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.368344 (E_RNA) where: Base-Base interactions energy: -235.849 where: short stacking energy: -102.460 Base-Backbone interact. energy: -1.210 local terms energy: -94.309673 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -328.105907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.105907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.105907 (E_RNA) where: Base-Base interactions energy: -228.222 where: short stacking energy: -94.594 Base-Backbone interact. energy: -1.145 local terms energy: -98.738707 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -27.695 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: 8 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -315.099494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.099494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.099494 (E_RNA) where: Base-Base interactions energy: -225.058 where: short stacking energy: -94.277 Base-Backbone interact. energy: -0.116 local terms energy: -89.925196 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -24.675 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: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -315.928104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.928104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.928104 (E_RNA) where: Base-Base interactions energy: -228.532 where: short stacking energy: -93.077 Base-Backbone interact. energy: -0.012 local terms energy: -87.383917 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -317.852452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.852452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.852452 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -89.600 Base-Backbone interact. energy: -0.015 local terms energy: -93.963130 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -23.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -296.565096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.565096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.565096 (E_RNA) where: Base-Base interactions energy: -206.299 where: short stacking energy: -91.415 Base-Backbone interact. energy: -0.192 local terms energy: -90.073833 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -306.854465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.854465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.854465 (E_RNA) where: Base-Base interactions energy: -225.915 where: short stacking energy: -87.654 Base-Backbone interact. energy: -0.172 local terms energy: -80.766844 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -12.052 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -110.597942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.597942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.597942 (E_RNA) where: Base-Base interactions energy: -41.638 where: short stacking energy: -26.988 Base-Backbone interact. energy: 0.656 local terms energy: -69.615856 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -10.582 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: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -346.825528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.825528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.825528 (E_RNA) where: Base-Base interactions energy: -240.270 where: short stacking energy: -104.801 Base-Backbone interact. energy: -0.004 local terms energy: -106.550956 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -31.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -338.675321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.675321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.675321 (E_RNA) where: Base-Base interactions energy: -234.731 where: short stacking energy: -101.305 Base-Backbone interact. energy: -0.842 local terms energy: -103.101958 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -27.570 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: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -339.641843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.641843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.641843 (E_RNA) where: Base-Base interactions energy: -240.560 where: short stacking energy: -102.960 Base-Backbone interact. energy: -0.017 local terms energy: -99.065432 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -328.796684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.796684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.796684 (E_RNA) where: Base-Base interactions energy: -235.505 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.050 local terms energy: -93.241713 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -24.306 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: 8 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -324.869553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.869553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.869553 (E_RNA) where: Base-Base interactions energy: -235.183 where: short stacking energy: -95.062 Base-Backbone interact. energy: -0.558 local terms energy: -89.128729 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -26.943 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: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -314.353463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.353463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.353463 (E_RNA) where: Base-Base interactions energy: -231.494 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.215 local terms energy: -82.644411 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -23.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -304.723159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.723159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.723159 (E_RNA) where: Base-Base interactions energy: -208.666 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.889 local terms energy: -95.168293 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -24.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -307.774332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.774332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.774332 (E_RNA) where: Base-Base interactions energy: -212.156 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.221 local terms energy: -95.397421 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -300.170820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.170820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.170820 (E_RNA) where: Base-Base interactions energy: -220.502 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.508 local terms energy: -79.161034 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -107.387313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.387313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.387313 (E_RNA) where: Base-Base interactions energy: -43.709 where: short stacking energy: -39.616 Base-Backbone interact. energy: 1.199 local terms energy: -64.876748 where: bonds (distance) C4'-P energy: -11.762 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -346.839058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.839058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.839058 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -106.650 Base-Backbone interact. energy: -0.627 local terms energy: -97.707867 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -344.625624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.625624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.625624 (E_RNA) where: Base-Base interactions energy: -242.434 where: short stacking energy: -108.642 Base-Backbone interact. energy: -0.290 local terms energy: -101.901781 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -31.208 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: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -339.127586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.127586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.127586 (E_RNA) where: Base-Base interactions energy: -243.215 where: short stacking energy: -92.674 Base-Backbone interact. energy: -0.526 local terms energy: -95.386756 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -332.097879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.097879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.097879 (E_RNA) where: Base-Base interactions energy: -230.850 where: short stacking energy: -102.603 Base-Backbone interact. energy: -0.435 local terms energy: -100.812931 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -29.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -315.419467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.419467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.419467 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -97.132 Base-Backbone interact. energy: -0.314 local terms energy: -94.552831 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -25.525 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: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -322.322213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.322213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.322213 (E_RNA) where: Base-Base interactions energy: -234.843 where: short stacking energy: -88.398 Base-Backbone interact. energy: -0.037 local terms energy: -87.442269 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -306.278584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.278584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.278584 (E_RNA) where: Base-Base interactions energy: -222.485 where: short stacking energy: -91.820 Base-Backbone interact. energy: 0.375 local terms energy: -84.168413 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -292.704716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.704716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.704716 (E_RNA) where: Base-Base interactions energy: -198.934 where: short stacking energy: -79.953 Base-Backbone interact. energy: -0.108 local terms energy: -93.662676 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -290.666112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.666112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.666112 (E_RNA) where: Base-Base interactions energy: -207.906 where: short stacking energy: -80.988 Base-Backbone interact. energy: -0.098 local terms energy: -82.662714 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -21.079 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: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -100.359868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.359868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.359868 (E_RNA) where: Base-Base interactions energy: -43.721 where: short stacking energy: -26.317 Base-Backbone interact. energy: 2.580 local terms energy: -59.218875 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -1.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -344.060588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.060588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.060588 (E_RNA) where: Base-Base interactions energy: -239.063 where: short stacking energy: -104.989 Base-Backbone interact. energy: -0.587 local terms energy: -104.410205 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -345.112316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.112316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.112316 (E_RNA) where: Base-Base interactions energy: -245.511 where: short stacking energy: -96.596 Base-Backbone interact. energy: -0.403 local terms energy: -99.198291 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -25.245 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: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -339.296815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.296815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.296815 (E_RNA) where: Base-Base interactions energy: -250.982 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.073 local terms energy: -88.242272 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -328.069608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.069608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.069608 (E_RNA) where: Base-Base interactions energy: -236.637 where: short stacking energy: -91.626 Base-Backbone interact. energy: -0.039 local terms energy: -91.393932 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -23.888 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: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -323.424184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.424184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.424184 (E_RNA) where: Base-Base interactions energy: -234.076 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.043 local terms energy: -89.305516 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -324.529540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.529540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.529540 (E_RNA) where: Base-Base interactions energy: -219.538 where: short stacking energy: -97.512 Base-Backbone interact. energy: -0.604 local terms energy: -104.387728 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -315.246438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.246438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.246438 (E_RNA) where: Base-Base interactions energy: -229.563 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.629 local terms energy: -85.053883 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -301.982496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.982496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.982496 (E_RNA) where: Base-Base interactions energy: -221.056 where: short stacking energy: -94.704 Base-Backbone interact. energy: -0.005 local terms energy: -80.922013 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -9.582 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -231.176034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.176034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.176034 (E_RNA) where: Base-Base interactions energy: -159.612 where: short stacking energy: -60.713 Base-Backbone interact. energy: 0.313 local terms energy: -71.877007 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -10.056 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: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -93.275289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275289 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -26.214 Base-Backbone interact. energy: -0.393 local terms energy: -44.072047 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -3.925 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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -344.696211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.696211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.696211 (E_RNA) where: Base-Base interactions energy: -243.455 where: short stacking energy: -102.291 Base-Backbone interact. energy: -0.174 local terms energy: -101.067159 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -28.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -338.016014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.016014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.016014 (E_RNA) where: Base-Base interactions energy: -229.758 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.009 local terms energy: -108.249674 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -336.652358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.652358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.652358 (E_RNA) where: Base-Base interactions energy: -238.966 where: short stacking energy: -105.014 Base-Backbone interact. energy: -0.025 local terms energy: -97.661322 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -330.392042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.392042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.392042 (E_RNA) where: Base-Base interactions energy: -237.243 where: short stacking energy: -98.339 Base-Backbone interact. energy: -1.122 local terms energy: -92.027032 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -318.200615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.200615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.200615 (E_RNA) where: Base-Base interactions energy: -213.138 where: short stacking energy: -92.913 Base-Backbone interact. energy: -0.949 local terms energy: -104.113056 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -335.409769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.409769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.409769 (E_RNA) where: Base-Base interactions energy: -236.062 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.001 local terms energy: -99.347316 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -30.097 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: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -316.232512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.232512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.232512 (E_RNA) where: Base-Base interactions energy: -220.773 where: short stacking energy: -96.871 Base-Backbone interact. energy: 1.095 local terms energy: -96.554974 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -28.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -307.200481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.200481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.200481 (E_RNA) where: Base-Base interactions energy: -215.983 where: short stacking energy: -93.436 Base-Backbone interact. energy: -0.792 local terms energy: -90.425482 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -27.942 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: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -295.142406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.142406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.142406 (E_RNA) where: Base-Base interactions energy: -217.337 where: short stacking energy: -83.550 Base-Backbone interact. energy: -0.517 local terms energy: -77.288091 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -92.414578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414578 (E_RNA) where: Base-Base interactions energy: -27.469 where: short stacking energy: -26.653 Base-Backbone interact. energy: -0.202 local terms energy: -64.743185 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -0.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -350.134512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.134512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.134512 (E_RNA) where: Base-Base interactions energy: -245.915 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.798 local terms energy: -103.421123 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -346.580210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.580210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.580210 (E_RNA) where: Base-Base interactions energy: -242.385 where: short stacking energy: -107.690 Base-Backbone interact. energy: -0.006 local terms energy: -104.189648 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -334.935207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.935207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.935207 (E_RNA) where: Base-Base interactions energy: -236.855 where: short stacking energy: -98.186 Base-Backbone interact. energy: -0.021 local terms energy: -98.058982 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -28.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -326.927142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.927142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.927142 (E_RNA) where: Base-Base interactions energy: -226.782 where: short stacking energy: -98.198 Base-Backbone interact. energy: -0.052 local terms energy: -100.093755 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -320.656763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.656763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.656763 (E_RNA) where: Base-Base interactions energy: -222.063 where: short stacking energy: -96.693 Base-Backbone interact. energy: -0.733 local terms energy: -97.860223 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -14.553 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -318.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.630803 (E_RNA) where: Base-Base interactions energy: -217.665 where: short stacking energy: -94.698 Base-Backbone interact. energy: 0.133 local terms energy: -101.098952 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -27.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -314.604428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.604428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.604428 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -95.801 Base-Backbone interact. energy: -0.188 local terms energy: -99.280802 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -28.142 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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -312.859638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.859638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.859638 (E_RNA) where: Base-Base interactions energy: -229.034 where: short stacking energy: -89.579 Base-Backbone interact. energy: -0.062 local terms energy: -83.763546 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -315.901294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.901294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.901294 (E_RNA) where: Base-Base interactions energy: -219.543 where: short stacking energy: -93.087 Base-Backbone interact. energy: -0.578 local terms energy: -95.781010 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -100.233447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.233447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.233447 (E_RNA) where: Base-Base interactions energy: -51.219 where: short stacking energy: -28.338 Base-Backbone interact. energy: -0.429 local terms energy: -48.585093 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -347.523945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.523945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.523945 (E_RNA) where: Base-Base interactions energy: -239.195 where: short stacking energy: -108.550 Base-Backbone interact. energy: -0.599 local terms energy: -107.729483 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -31.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -345.252449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.252449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.252449 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -107.810 Base-Backbone interact. energy: -0.002 local terms energy: -105.069867 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -335.157872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.157872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.157872 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -105.407 Base-Backbone interact. energy: -0.025 local terms energy: -104.945141 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -30.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -332.729767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.729767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.729767 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.592 local terms energy: -98.763229 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -333.116018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.116018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.116018 (E_RNA) where: Base-Base interactions energy: -233.479 where: short stacking energy: -98.750 Base-Backbone interact. energy: -0.634 local terms energy: -99.003444 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -26.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -322.600541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.600541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.600541 (E_RNA) where: Base-Base interactions energy: -228.709 where: short stacking energy: -100.711 Base-Backbone interact. energy: 0.331 local terms energy: -94.222522 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -324.811331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.811331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.811331 (E_RNA) where: Base-Base interactions energy: -233.642 where: short stacking energy: -101.739 Base-Backbone interact. energy: -0.484 local terms energy: -90.685860 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -309.749124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.749124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.749124 (E_RNA) where: Base-Base interactions energy: -217.982 where: short stacking energy: -95.395 Base-Backbone interact. energy: 0.811 local terms energy: -92.578045 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -19.016 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -28.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -277.942903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.942903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.942903 (E_RNA) where: Base-Base interactions energy: -188.365 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.064 local terms energy: -89.513959 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -92.105737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.105737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.105737 (E_RNA) where: Base-Base interactions energy: -40.886 where: short stacking energy: -29.384 Base-Backbone interact. energy: 0.981 local terms energy: -52.201070 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -2.419 tors. eta vs tors. theta energy: 1.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -345.832970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.832970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.832970 (E_RNA) where: Base-Base interactions energy: -235.784 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.009 local terms energy: -110.040062 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -340.123514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.123514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.123514 (E_RNA) where: Base-Base interactions energy: -230.755 where: short stacking energy: -93.347 Base-Backbone interact. energy: -0.532 local terms energy: -108.837009 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -337.443421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.443421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.443421 (E_RNA) where: Base-Base interactions energy: -235.370 where: short stacking energy: -94.036 Base-Backbone interact. energy: -0.236 local terms energy: -101.836679 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -335.088712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.088712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.088712 (E_RNA) where: Base-Base interactions energy: -228.991 where: short stacking energy: -100.026 Base-Backbone interact. energy: -0.008 local terms energy: -106.089678 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -322.661907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.661907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.661907 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -103.272 Base-Backbone interact. energy: -0.003 local terms energy: -94.824269 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -28.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -316.087400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.087400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.087400 (E_RNA) where: Base-Base interactions energy: -230.406 where: short stacking energy: -90.196 Base-Backbone interact. energy: -0.021 local terms energy: -85.659730 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -24.382 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: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -300.329392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.329392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.329392 (E_RNA) where: Base-Base interactions energy: -208.648 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.091 local terms energy: -91.590946 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -314.087240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.087240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.087240 (E_RNA) where: Base-Base interactions energy: -215.291 where: short stacking energy: -86.909 Base-Backbone interact. energy: -0.324 local terms energy: -98.472061 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -250.595895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.595895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.595895 (E_RNA) where: Base-Base interactions energy: -167.744 where: short stacking energy: -64.652 Base-Backbone interact. energy: 0.319 local terms energy: -83.171050 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -99.597522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.597522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.597522 (E_RNA) where: Base-Base interactions energy: -43.336 where: short stacking energy: -22.329 Base-Backbone interact. energy: -0.721 local terms energy: -55.540644 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: 3.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -354.773623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.773623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.773623 (E_RNA) where: Base-Base interactions energy: -251.394 where: short stacking energy: -111.943 Base-Backbone interact. energy: -0.066 local terms energy: -103.313139 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -33.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -340.282418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.282418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.282418 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -99.252 Base-Backbone interact. energy: -0.195 local terms energy: -100.859010 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -26.157 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: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -336.252963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.252963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.252963 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -104.310 Base-Backbone interact. energy: -0.017 local terms energy: -102.860443 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -29.191 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -324.052446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.052446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.052446 (E_RNA) where: Base-Base interactions energy: -223.919 where: short stacking energy: -100.542 Base-Backbone interact. energy: 0.004 local terms energy: -100.138048 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -20.327 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -314.696860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.696860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.696860 (E_RNA) where: Base-Base interactions energy: -223.806 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.094 local terms energy: -90.797157 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -12.148 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -17.985 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -326.025237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.025237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.025237 (E_RNA) where: Base-Base interactions energy: -229.780 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.849 local terms energy: -95.395806 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -29.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -313.723445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.723445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.723445 (E_RNA) where: Base-Base interactions energy: -216.996 where: short stacking energy: -91.205 Base-Backbone interact. energy: -0.002 local terms energy: -96.726114 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -29.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -307.411604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.411604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.411604 (E_RNA) where: Base-Base interactions energy: -216.901 where: short stacking energy: -92.945 Base-Backbone interact. energy: 0.128 local terms energy: -90.637791 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -22.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -294.340767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.340767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.340767 (E_RNA) where: Base-Base interactions energy: -210.991 where: short stacking energy: -91.536 Base-Backbone interact. energy: -0.008 local terms energy: -83.342384 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -24.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -111.282748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.282748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.282748 (E_RNA) where: Base-Base interactions energy: -53.544 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.068 local terms energy: -57.670628 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -10.468 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: 485 Temperature: 0.900000 Total energy: -349.929719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.929719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.929719 (E_RNA) where: Base-Base interactions energy: -247.083 where: short stacking energy: -102.100 Base-Backbone interact. energy: 0.173 local terms energy: -103.020364 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -338.014423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.014423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.014423 (E_RNA) where: Base-Base interactions energy: -239.505 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.320 local terms energy: -98.189828 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -26.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -338.694284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.694284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.694284 (E_RNA) where: Base-Base interactions energy: -230.661 where: short stacking energy: -94.725 Base-Backbone interact. energy: -0.046 local terms energy: -107.986812 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -328.874200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.874200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.874200 (E_RNA) where: Base-Base interactions energy: -231.545 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.016 local terms energy: -97.313574 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -322.378812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.378812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.378812 (E_RNA) where: Base-Base interactions energy: -221.588 where: short stacking energy: -97.982 Base-Backbone interact. energy: -0.133 local terms energy: -100.658106 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -326.135811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.135811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.135811 (E_RNA) where: Base-Base interactions energy: -230.891 where: short stacking energy: -96.637 Base-Backbone interact. energy: -0.398 local terms energy: -94.847223 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -314.881739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.881739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.881739 (E_RNA) where: Base-Base interactions energy: -217.417 where: short stacking energy: -94.738 Base-Backbone interact. energy: -0.953 local terms energy: -96.511963 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -25.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -310.109366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.109366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.109366 (E_RNA) where: Base-Base interactions energy: -216.116 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.001 local terms energy: -93.991976 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -29.103 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: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -292.076808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.076808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.076808 (E_RNA) where: Base-Base interactions energy: -209.873 where: short stacking energy: -72.846 Base-Backbone interact. energy: -0.974 local terms energy: -81.229897 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -23.006 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: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -103.836227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.836227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.836227 (E_RNA) where: Base-Base interactions energy: -43.239 where: short stacking energy: -39.214 Base-Backbone interact. energy: -0.130 local terms energy: -60.467853 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -339.023976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.023976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.023976 (E_RNA) where: Base-Base interactions energy: -238.613 where: short stacking energy: -99.804 Base-Backbone interact. energy: -0.066 local terms energy: -100.345146 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -347.352669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.352669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.352669 (E_RNA) where: Base-Base interactions energy: -248.253 where: short stacking energy: -99.861 Base-Backbone interact. energy: -0.300 local terms energy: -98.799426 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -336.785016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.785016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.785016 (E_RNA) where: Base-Base interactions energy: -233.171 where: short stacking energy: -101.185 Base-Backbone interact. energy: -0.008 local terms energy: -103.606464 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -337.423419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.423419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.423419 (E_RNA) where: Base-Base interactions energy: -229.647 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.199 local terms energy: -107.578074 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -330.321823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.321823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.321823 (E_RNA) where: Base-Base interactions energy: -225.996 where: short stacking energy: -97.646 Base-Backbone interact. energy: -0.586 local terms energy: -103.740198 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -319.985540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.985540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.985540 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -102.657 Base-Backbone interact. energy: 0.744 local terms energy: -94.189803 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -28.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -315.348524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.348524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.348524 (E_RNA) where: Base-Base interactions energy: -215.804 where: short stacking energy: -88.669 Base-Backbone interact. energy: -1.244 local terms energy: -98.300360 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -311.502614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.502614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.502614 (E_RNA) where: Base-Base interactions energy: -223.382 where: short stacking energy: -99.917 Base-Backbone interact. energy: 1.867 local terms energy: -89.987037 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -29.077 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: 486 Temperature: 1.300000 Total energy: -281.526382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.526382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.526382 (E_RNA) where: Base-Base interactions energy: -201.160 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.260 local terms energy: -80.106239 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -96.334316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.334316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.334316 (E_RNA) where: Base-Base interactions energy: -28.154 where: short stacking energy: -27.773 Base-Backbone interact. energy: -0.284 local terms energy: -67.896681 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -11.475 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: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -349.828280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.828280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.828280 (E_RNA) where: Base-Base interactions energy: -246.947 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.003 local terms energy: -102.877929 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -340.283027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.283027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.283027 (E_RNA) where: Base-Base interactions energy: -236.992 where: short stacking energy: -106.843 Base-Backbone interact. energy: -0.048 local terms energy: -103.242693 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -30.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -345.335367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.335367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.335367 (E_RNA) where: Base-Base interactions energy: -242.181 where: short stacking energy: -101.804 Base-Backbone interact. energy: -0.628 local terms energy: -102.526723 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -29.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -331.527766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.527766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.527766 (E_RNA) where: Base-Base interactions energy: -244.472 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.353 local terms energy: -86.702091 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -329.811536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.811536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.811536 (E_RNA) where: Base-Base interactions energy: -227.834 where: short stacking energy: -95.949 Base-Backbone interact. energy: -0.580 local terms energy: -101.397815 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -26.338 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: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -321.262410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.262410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.262410 (E_RNA) where: Base-Base interactions energy: -223.105 where: short stacking energy: -98.567 Base-Backbone interact. energy: -0.437 local terms energy: -97.719843 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -26.280 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: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -313.808351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.808351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.808351 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -94.189 Base-Backbone interact. energy: 0.095 local terms energy: -90.842330 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -292.763891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.763891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.763891 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.319 local terms energy: -86.742126 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -24.899 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: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -311.217520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.217520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.217520 (E_RNA) where: Base-Base interactions energy: -222.441 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.563 local terms energy: -88.214205 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -103.988929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.988929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.988929 (E_RNA) where: Base-Base interactions energy: -43.619 where: short stacking energy: -31.905 Base-Backbone interact. energy: -0.848 local terms energy: -59.521981 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -8.965 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -5.529 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: 4 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -349.423204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.423204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.423204 (E_RNA) where: Base-Base interactions energy: -240.624 where: short stacking energy: -104.203 Base-Backbone interact. energy: -1.342 local terms energy: -107.457732 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -27.964 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: 488 Temperature: 0.950000 Total energy: -345.308511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.308511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.308511 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -106.322 Base-Backbone interact. energy: -0.020 local terms energy: -102.493394 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -344.228920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.228920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.228920 (E_RNA) where: Base-Base interactions energy: -237.246 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.456 local terms energy: -106.526637 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -333.249204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.249204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.249204 (E_RNA) where: Base-Base interactions energy: -235.474 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.050 local terms energy: -97.725660 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -328.537158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.537158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.537158 (E_RNA) where: Base-Base interactions energy: -224.720 where: short stacking energy: -93.271 Base-Backbone interact. energy: -0.979 local terms energy: -102.837955 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -28.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -312.252721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.252721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.252721 (E_RNA) where: Base-Base interactions energy: -222.771 where: short stacking energy: -88.954 Base-Backbone interact. energy: 0.681 local terms energy: -90.162016 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -316.701731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.701731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.701731 (E_RNA) where: Base-Base interactions energy: -221.473 where: short stacking energy: -93.661 Base-Backbone interact. energy: -0.089 local terms energy: -95.139499 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -27.629 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: 488 Temperature: 1.250000 Total energy: -257.913883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.913883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.913883 (E_RNA) where: Base-Base interactions energy: -175.160 where: short stacking energy: -68.513 Base-Backbone interact. energy: -0.565 local terms energy: -82.188281 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -307.832576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.832576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.832576 (E_RNA) where: Base-Base interactions energy: -222.599 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.091 local terms energy: -85.141852 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -123.228340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.228340 (E_RNA) where: Base-Base interactions energy: -61.927 where: short stacking energy: -46.617 Base-Backbone interact. energy: -0.357 local terms energy: -60.943905 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -5.709 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) out arg RESULTS//1/14019_3_UTR-fbacf67e_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 4 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -350.476251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.476251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.476251 (E_RNA) where: Base-Base interactions energy: -243.130 where: short stacking energy: -106.234 Base-Backbone interact. energy: 1.442 local terms energy: -108.787812 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -28.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -340.881964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.881964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.881964 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -97.311 Base-Backbone interact. energy: -0.059 local terms energy: -96.085286 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -28.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -343.704985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.704985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.704985 (E_RNA) where: Base-Base interactions energy: -234.355 where: short stacking energy: -103.046 Base-Backbone interact. energy: -0.010 local terms energy: -109.339985 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -30.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -341.719505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.719505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.719505 (E_RNA) where: Base-Base interactions energy: -241.168 where: short stacking energy: -105.296 Base-Backbone interact. energy: -0.002 local terms energy: -100.549343 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -15.949 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -322.633275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.633275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.633275 (E_RNA) where: Base-Base interactions energy: -227.543 where: short stacking energy: -88.151 Base-Backbone interact. energy: -0.151 local terms energy: -94.938844 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -309.822669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.822669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.822669 (E_RNA) where: Base-Base interactions energy: -219.398 where: short stacking energy: -92.362 Base-Backbone interact. energy: -0.248 local terms energy: -90.176491 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -20.962 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: 489 Temperature: 1.200000 Total energy: -327.571405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.571405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.571405 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -94.728 Base-Backbone interact. energy: -0.053 local terms energy: -93.130526 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -302.060181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.060181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.060181 (E_RNA) where: Base-Base interactions energy: -208.028 where: short stacking energy: -88.786 Base-Backbone interact. energy: -0.169 local terms energy: -93.862927 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -22.131 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: 6 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -261.357691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.357691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.357691 (E_RNA) where: Base-Base interactions energy: -185.438 where: short stacking energy: -73.195 Base-Backbone interact. energy: -0.148 local terms energy: -75.771190 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -17.788 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: 10, replica: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -97.951616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.951616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.951616 (E_RNA) where: Base-Base interactions energy: -28.818 where: short stacking energy: -26.116 Base-Backbone interact. energy: -0.339 local terms energy: -68.794533 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -7.846 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -353.475521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.475521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.475521 (E_RNA) where: Base-Base interactions energy: -248.275 where: short stacking energy: -94.634 Base-Backbone interact. energy: -0.064 local terms energy: -105.136381 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -353.245890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.245890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.245890 (E_RNA) where: Base-Base interactions energy: -252.070 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.001 local terms energy: -101.175299 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -29.625 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: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -343.433245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.433245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.433245 (E_RNA) where: Base-Base interactions energy: -240.473 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.636 local terms energy: -102.324350 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -31.328 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: 490 Temperature: 1.050000 Total energy: -324.242747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.242747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.242747 (E_RNA) where: Base-Base interactions energy: -229.604 where: short stacking energy: -98.569 Base-Backbone interact. energy: -0.448 local terms energy: -94.191021 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -316.076875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.076875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.076875 (E_RNA) where: Base-Base interactions energy: -224.564 where: short stacking energy: -91.340 Base-Backbone interact. energy: -1.208 local terms energy: -90.304678 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -23.622 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -320.239057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.239057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.239057 (E_RNA) where: Base-Base interactions energy: -224.849 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.628 local terms energy: -94.762533 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -29.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -324.522232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.522232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.522232 (E_RNA) where: Base-Base interactions energy: -228.837 where: short stacking energy: -100.223 Base-Backbone interact. energy: -0.003 local terms energy: -95.682081 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -277.858752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.858752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.858752 (E_RNA) where: Base-Base interactions energy: -195.688 where: short stacking energy: -82.146 Base-Backbone interact. energy: 0.130 local terms energy: -82.300602 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -303.327206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.327206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.327206 (E_RNA) where: Base-Base interactions energy: -220.858 where: short stacking energy: -95.776 Base-Backbone interact. energy: -0.142 local terms energy: -82.327323 where: bonds (distance) C4'-P energy: -19.819 bonds (distance) P-C4' energy: -11.155 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -8.479 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -88.567009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.567009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.567009 (E_RNA) where: Base-Base interactions energy: -31.642 where: short stacking energy: -26.457 Base-Backbone interact. energy: -0.625 local terms energy: -56.299905 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: 0.770 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)