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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/BECN1-5503e24f/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-5503e24f/inputs/seq.fa: 1 curr_seq: _UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGC 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 45 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: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -182.692748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.692748 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -251.176459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.176459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.176459 (E_RNA) where: Base-Base interactions energy: -107.492 where: short stacking energy: -104.882 Base-Backbone interact. energy: -0.032 local terms energy: -143.652348 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -240.506893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.506893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.506893 (E_RNA) where: Base-Base interactions energy: -116.679 where: short stacking energy: -99.422 Base-Backbone interact. energy: -0.201 local terms energy: -123.626172 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -253.780501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.780501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.780501 (E_RNA) where: Base-Base interactions energy: -124.757 where: short stacking energy: -90.286 Base-Backbone interact. energy: -0.164 local terms energy: -128.859410 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -22.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -222.825606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.825606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.825606 (E_RNA) where: Base-Base interactions energy: -82.098 where: short stacking energy: -79.552 Base-Backbone interact. energy: -0.079 local terms energy: -140.648500 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -29.380 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -190.442329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.442329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.442329 (E_RNA) where: Base-Base interactions energy: -81.114 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.213 local terms energy: -109.115492 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -12.138 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -181.560102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.560102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.560102 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -174.362967 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -19.436 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: 2 Temperature: 1.200000 Total energy: -181.560103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.560103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.560103 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -174.362967 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -181.677122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.677122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.677122 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -174.479987 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -37.720 tors. eta vs tors. theta energy: -19.553 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -181.714364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.714364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.714364 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -174.517229 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -19.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -181.714364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.714364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.714364 (E_RNA) where: Base-Base interactions energy: -7.197 where: short stacking energy: -7.197 Base-Backbone interact. energy: -0.000 local terms energy: -174.517229 where: bonds (distance) C4'-P energy: -43.605 bonds (distance) P-C4' energy: -41.147 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -19.553 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -255.478902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.478902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.478902 (E_RNA) where: Base-Base interactions energy: -112.254 where: short stacking energy: -112.000 Base-Backbone interact. energy: -0.391 local terms energy: -142.834333 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -27.031 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: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -288.438887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.438887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.438887 (E_RNA) where: Base-Base interactions energy: -170.603 where: short stacking energy: -101.481 Base-Backbone interact. energy: -0.189 local terms energy: -117.647132 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -21.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -250.619325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.619325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619325 (E_RNA) where: Base-Base interactions energy: -128.055 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.291 local terms energy: -122.272749 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -14.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -212.097991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.097991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.097991 (E_RNA) where: Base-Base interactions energy: -106.838 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.599 local terms energy: -104.660480 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -6.926 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -189.147796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.147796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.147796 (E_RNA) where: Base-Base interactions energy: -76.615 where: short stacking energy: -53.986 Base-Backbone interact. energy: -0.136 local terms energy: -112.397508 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -7.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -195.561557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.561557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.561557 (E_RNA) where: Base-Base interactions energy: -98.340 where: short stacking energy: -72.959 Base-Backbone interact. energy: 1.442 local terms energy: -98.663388 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -7.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -165.636179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.636179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.636179 (E_RNA) where: Base-Base interactions energy: -57.942 where: short stacking energy: -49.017 Base-Backbone interact. energy: -0.953 local terms energy: -106.741319 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -3.726 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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -154.326935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.326935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.326935 (E_RNA) where: Base-Base interactions energy: -54.186 where: short stacking energy: -41.146 Base-Backbone interact. energy: -0.277 local terms energy: -99.863555 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -3.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -158.381501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.381501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.381501 (E_RNA) where: Base-Base interactions energy: -54.688 where: short stacking energy: -54.766 Base-Backbone interact. energy: -1.443 local terms energy: -102.251087 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -3.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -146.174182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.174182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.174182 (E_RNA) where: Base-Base interactions energy: -55.533 where: short stacking energy: -35.076 Base-Backbone interact. energy: 0.775 local terms energy: -91.415503 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -6.454 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: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -312.319238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.319238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.319238 (E_RNA) where: Base-Base interactions energy: -184.129 where: short stacking energy: -109.326 Base-Backbone interact. energy: -0.559 local terms energy: -127.631379 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -274.987009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.987009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.987009 (E_RNA) where: Base-Base interactions energy: -130.733 where: short stacking energy: -120.105 Base-Backbone interact. energy: 0.405 local terms energy: -144.659084 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -236.861407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.861407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.861407 (E_RNA) where: Base-Base interactions energy: -114.140 where: short stacking energy: -98.289 Base-Backbone interact. energy: -0.712 local terms energy: -122.009813 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -16.345 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: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -199.893075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.893075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.893075 (E_RNA) where: Base-Base interactions energy: -81.633 where: short stacking energy: -63.385 Base-Backbone interact. energy: 0.476 local terms energy: -118.735419 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -195.902302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.902302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.902302 (E_RNA) where: Base-Base interactions energy: -81.788 where: short stacking energy: -61.530 Base-Backbone interact. energy: -0.753 local terms energy: -113.361059 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -14.873 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: 4 Temperature: 1.150000 Total energy: -184.656187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.656187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.656187 (E_RNA) where: Base-Base interactions energy: -84.539 where: short stacking energy: -65.689 Base-Backbone interact. energy: -0.976 local terms energy: -99.141378 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -26.119 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -206.565332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.565332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.565332 (E_RNA) where: Base-Base interactions energy: -106.631 where: short stacking energy: -42.959 Base-Backbone interact. energy: -1.993 local terms energy: -97.941549 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -148.628448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.628448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.628448 (E_RNA) where: Base-Base interactions energy: -50.834 where: short stacking energy: -47.531 Base-Backbone interact. energy: 0.565 local terms energy: -98.359276 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -7.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -177.219428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.219428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.219428 (E_RNA) where: Base-Base interactions energy: -84.112 where: short stacking energy: -41.897 Base-Backbone interact. energy: -0.612 local terms energy: -92.495136 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -133.826853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.826853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.826853 (E_RNA) where: Base-Base interactions energy: -45.848 where: short stacking energy: -39.152 Base-Backbone interact. energy: 3.635 local terms energy: -91.613835 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -318.582048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.582048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.582048 (E_RNA) where: Base-Base interactions energy: -187.315 where: short stacking energy: -96.315 Base-Backbone interact. energy: -1.391 local terms energy: -129.876950 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -17.643 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: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -266.994116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.994116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.994116 (E_RNA) where: Base-Base interactions energy: -138.265 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.338 local terms energy: -128.390989 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -18.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -260.135117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.135117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.135117 (E_RNA) where: Base-Base interactions energy: -116.360 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.085 local terms energy: -143.690216 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -29.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -268.657793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.657793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.657793 (E_RNA) where: Base-Base interactions energy: -139.121 where: short stacking energy: -73.568 Base-Backbone interact. energy: -0.328 local terms energy: -129.209690 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -33.335 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -241.659891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.659891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.659891 (E_RNA) where: Base-Base interactions energy: -143.742 where: short stacking energy: -72.446 Base-Backbone interact. energy: 0.072 local terms energy: -97.990269 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -4.167 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: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -250.707762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.707762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.707762 (E_RNA) where: Base-Base interactions energy: -139.652 where: short stacking energy: -68.754 Base-Backbone interact. energy: 0.348 local terms energy: -111.403614 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -18.298 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -179.727307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.727307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.727307 (E_RNA) where: Base-Base interactions energy: -74.016 where: short stacking energy: -61.365 Base-Backbone interact. energy: 0.378 local terms energy: -106.089608 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -11.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -144.750432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.750432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.750432 (E_RNA) where: Base-Base interactions energy: -51.542 where: short stacking energy: -30.758 Base-Backbone interact. energy: -1.524 local terms energy: -91.683949 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -178.516002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.516002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.516002 (E_RNA) where: Base-Base interactions energy: -85.643 where: short stacking energy: -40.496 Base-Backbone interact. energy: -0.408 local terms energy: -92.464812 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -21.359 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: 6.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -133.840687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.840687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.840687 (E_RNA) where: Base-Base interactions energy: -38.856 where: short stacking energy: -37.192 Base-Backbone interact. energy: 1.325 local terms energy: -96.309754 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: 5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -351.473491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.473491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.473491 (E_RNA) where: Base-Base interactions energy: -207.543 where: short stacking energy: -91.551 Base-Backbone interact. energy: -0.941 local terms energy: -142.990322 where: bonds (distance) C4'-P energy: -32.897 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -35.112 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -307.756059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.756059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.756059 (E_RNA) where: Base-Base interactions energy: -169.547 where: short stacking energy: -92.934 Base-Backbone interact. energy: 0.339 local terms energy: -138.547971 where: bonds (distance) C4'-P energy: -31.695 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -26.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -270.159982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.159982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159982 (E_RNA) where: Base-Base interactions energy: -146.731 where: short stacking energy: -80.759 Base-Backbone interact. energy: -1.470 local terms energy: -121.959294 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -11.172 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -259.379508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.379508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.379508 (E_RNA) where: Base-Base interactions energy: -123.293 where: short stacking energy: -91.825 Base-Backbone interact. energy: -1.160 local terms energy: -134.925696 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -27.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -309.032019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.032019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.032019 (E_RNA) where: Base-Base interactions energy: -196.269 where: short stacking energy: -78.667 Base-Backbone interact. energy: 1.320 local terms energy: -114.082975 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -289.835566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.835566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835566 (E_RNA) where: Base-Base interactions energy: -181.113 where: short stacking energy: -94.066 Base-Backbone interact. energy: 0.728 local terms energy: -109.450614 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -195.711888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.711888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.711888 (E_RNA) where: Base-Base interactions energy: -103.771 where: short stacking energy: -50.414 Base-Backbone interact. energy: -0.261 local terms energy: -91.679964 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -155.118911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.118911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.118911 (E_RNA) where: Base-Base interactions energy: -66.184 where: short stacking energy: -47.277 Base-Backbone interact. energy: -0.987 local terms energy: -87.947633 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 2.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -139.374457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.374457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.374457 (E_RNA) where: Base-Base interactions energy: -67.793 where: short stacking energy: -34.425 Base-Backbone interact. energy: 1.173 local terms energy: -72.753709 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: 5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -158.523092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.523092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.523092 (E_RNA) where: Base-Base interactions energy: -71.993 where: short stacking energy: -50.566 Base-Backbone interact. energy: 0.486 local terms energy: -87.016485 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -5.928 tors. eta vs tors. theta energy: -6.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -370.578992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.578992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.578992 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -105.381 Base-Backbone interact. energy: -1.214 local terms energy: -140.590926 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -337.443437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.443437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.443437 (E_RNA) where: Base-Base interactions energy: -187.726 where: short stacking energy: -112.364 Base-Backbone interact. energy: 1.991 local terms energy: -151.708330 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -36.133 flat angles P-C4'-P energy: -25.299 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: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -285.819244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.819244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.819244 (E_RNA) where: Base-Base interactions energy: -154.196 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.253 local terms energy: -131.370686 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -34.219 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -382.480215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.480215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.480215 (E_RNA) where: Base-Base interactions energy: -247.356 where: short stacking energy: -121.006 Base-Backbone interact. energy: 1.389 local terms energy: -136.513153 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -224.010229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.010229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.010229 (E_RNA) where: Base-Base interactions energy: -120.098 where: short stacking energy: -68.721 Base-Backbone interact. energy: 1.037 local terms energy: -104.949081 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.071 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: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -327.878665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.878665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.878665 (E_RNA) where: Base-Base interactions energy: -210.393 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.542 local terms energy: -116.943418 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -18.015 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: 7 Temperature: 1.200000 Total energy: -248.407722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.407722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.407722 (E_RNA) where: Base-Base interactions energy: -138.403 where: short stacking energy: -68.586 Base-Backbone interact. energy: -1.049 local terms energy: -108.955682 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -142.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.431151 (E_RNA) where: Base-Base interactions energy: -58.482 where: short stacking energy: -45.004 Base-Backbone interact. energy: -0.642 local terms energy: -83.307293 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: 6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -155.247935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.247935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.247935 (E_RNA) where: Base-Base interactions energy: -61.779 where: short stacking energy: -46.125 Base-Backbone interact. energy: -0.290 local terms energy: -93.179242 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -3.157 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: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -157.130213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.130213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.130213 (E_RNA) where: Base-Base interactions energy: -56.805 where: short stacking energy: -51.381 Base-Backbone interact. energy: -0.244 local terms energy: -100.080506 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -370.376836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.376836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.376836 (E_RNA) where: Base-Base interactions energy: -230.182 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.796 local terms energy: -139.398253 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -26.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -328.161221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.161221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.161221 (E_RNA) where: Base-Base interactions energy: -191.160 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.668 local terms energy: -136.333656 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -23.564 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: 5 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -424.873330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.873330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.873330 (E_RNA) where: Base-Base interactions energy: -284.381 where: short stacking energy: -128.315 Base-Backbone interact. energy: 0.632 local terms energy: -141.123737 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -283.561997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.561997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.561997 (E_RNA) where: Base-Base interactions energy: -164.739 where: short stacking energy: -93.125 Base-Backbone interact. energy: -0.067 local terms energy: -118.756000 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -305.434137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.434137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.434137 (E_RNA) where: Base-Base interactions energy: -177.407 where: short stacking energy: -90.782 Base-Backbone interact. energy: -0.166 local terms energy: -127.861543 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -236.804217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.804217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.804217 (E_RNA) where: Base-Base interactions energy: -116.652 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.694 local terms energy: -119.457975 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -249.717892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.717892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.717892 (E_RNA) where: Base-Base interactions energy: -152.614 where: short stacking energy: -64.089 Base-Backbone interact. energy: -0.048 local terms energy: -97.055501 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -162.300232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.300232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.300232 (E_RNA) where: Base-Base interactions energy: -57.713 where: short stacking energy: -52.452 Base-Backbone interact. energy: -0.472 local terms energy: -104.115883 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -2.192 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -144.800341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.800341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.800341 (E_RNA) where: Base-Base interactions energy: -41.388 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.379 local terms energy: -103.033918 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -129.983119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.983119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.983119 (E_RNA) where: Base-Base interactions energy: -47.389 where: short stacking energy: -41.830 Base-Backbone interact. energy: 0.672 local terms energy: -83.266118 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -378.298866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.298866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.298866 (E_RNA) where: Base-Base interactions energy: -236.426 where: short stacking energy: -114.405 Base-Backbone interact. energy: -0.440 local terms energy: -141.433266 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -436.477266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.477266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.477266 (E_RNA) where: Base-Base interactions energy: -287.539 where: short stacking energy: -131.068 Base-Backbone interact. energy: -1.388 local terms energy: -147.550770 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -297.422847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.422847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.422847 (E_RNA) where: Base-Base interactions energy: -162.535 where: short stacking energy: -98.842 Base-Backbone interact. energy: 0.003 local terms energy: -134.891133 where: bonds (distance) C4'-P energy: -32.715 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -336.132105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.132105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.132105 (E_RNA) where: Base-Base interactions energy: -203.388 where: short stacking energy: -98.126 Base-Backbone interact. energy: -0.874 local terms energy: -131.870414 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.600 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: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -264.084423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.084423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.084423 (E_RNA) where: Base-Base interactions energy: -141.226 where: short stacking energy: -72.558 Base-Backbone interact. energy: -0.205 local terms energy: -122.653003 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.102 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -250.373676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.373676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.373676 (E_RNA) where: Base-Base interactions energy: -151.318 where: short stacking energy: -65.813 Base-Backbone interact. energy: -0.351 local terms energy: -98.704204 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -3.204 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -196.238171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.238171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.238171 (E_RNA) where: Base-Base interactions energy: -88.419 where: short stacking energy: -57.541 Base-Backbone interact. energy: -0.135 local terms energy: -107.683758 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -13.037 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: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -161.060702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.060702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.060702 (E_RNA) where: Base-Base interactions energy: -70.446 where: short stacking energy: -53.039 Base-Backbone interact. energy: -0.502 local terms energy: -90.113161 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -12.312 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: 7 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -140.758187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.758187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.758187 (E_RNA) where: Base-Base interactions energy: -41.615 where: short stacking energy: -41.615 Base-Backbone interact. energy: -0.355 local terms energy: -98.788116 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -144.518509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.518509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.518509 (E_RNA) where: Base-Base interactions energy: -58.358 where: short stacking energy: -45.697 Base-Backbone interact. energy: 6.991 local terms energy: -93.152061 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -25.348 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: 4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -465.569110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.569110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.569110 (E_RNA) where: Base-Base interactions energy: -318.039 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.360 local terms energy: -147.169509 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -26.563 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -374.940287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.940287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.940287 (E_RNA) where: Base-Base interactions energy: -233.211 where: short stacking energy: -113.343 Base-Backbone interact. energy: -0.921 local terms energy: -140.808980 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -368.413338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.413338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.413338 (E_RNA) where: Base-Base interactions energy: -224.569 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.275 local terms energy: -143.569423 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -293.826469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.826469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.826469 (E_RNA) where: Base-Base interactions energy: -161.750 where: short stacking energy: -79.441 Base-Backbone interact. energy: -1.130 local terms energy: -130.946380 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -16.480 tors. eta vs tors. theta energy: -17.653 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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -262.098079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.098079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.098079 (E_RNA) where: Base-Base interactions energy: -150.243 where: short stacking energy: -82.911 Base-Backbone interact. energy: -1.134 local terms energy: -110.721067 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -11.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -247.444110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.444110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.444110 (E_RNA) where: Base-Base interactions energy: -136.790 where: short stacking energy: -58.903 Base-Backbone interact. energy: -0.112 local terms energy: -110.541697 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -156.528675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.528675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.528675 (E_RNA) where: Base-Base interactions energy: -49.935 where: short stacking energy: -49.132 Base-Backbone interact. energy: 0.436 local terms energy: -107.030221 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -162.186066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.186066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.186066 (E_RNA) where: Base-Base interactions energy: -60.541 where: short stacking energy: -54.850 Base-Backbone interact. energy: 0.158 local terms energy: -101.802685 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -6.366 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: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -130.143116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.143116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.143116 (E_RNA) where: Base-Base interactions energy: -46.597 where: short stacking energy: -29.416 Base-Backbone interact. energy: -1.090 local terms energy: -82.455581 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: 2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -134.932764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.932764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.932764 (E_RNA) where: Base-Base interactions energy: -52.477 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.502 local terms energy: -81.952995 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -471.480971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.480971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.480971 (E_RNA) where: Base-Base interactions energy: -314.429 where: short stacking energy: -132.309 Base-Backbone interact. energy: 0.116 local terms energy: -157.168108 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -389.432997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.432997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.432997 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.133 local terms energy: -141.805402 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -357.048611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.048611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.048611 (E_RNA) where: Base-Base interactions energy: -228.383 where: short stacking energy: -106.343 Base-Backbone interact. energy: -0.675 local terms energy: -127.991245 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -18.493 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: 4, replica: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -318.659330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.659330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659330 (E_RNA) where: Base-Base interactions energy: -189.334 where: short stacking energy: -98.353 Base-Backbone interact. energy: 0.749 local terms energy: -130.074355 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -10.981 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: 4 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -292.326327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.326327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.326327 (E_RNA) where: Base-Base interactions energy: -172.149 where: short stacking energy: -86.915 Base-Backbone interact. energy: 0.114 local terms energy: -120.291719 where: bonds (distance) C4'-P energy: -32.877 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -18.289 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: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -242.698881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.698881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.698881 (E_RNA) where: Base-Base interactions energy: -143.456 where: short stacking energy: -62.447 Base-Backbone interact. energy: -1.914 local terms energy: -97.329291 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -6.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -169.721244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.721244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.721244 (E_RNA) where: Base-Base interactions energy: -76.452 where: short stacking energy: -41.972 Base-Backbone interact. energy: -0.564 local terms energy: -92.704990 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -158.632062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.632062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.632062 (E_RNA) where: Base-Base interactions energy: -54.406 where: short stacking energy: -51.320 Base-Backbone interact. energy: 0.613 local terms energy: -104.838489 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -5.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -135.921448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.921448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.921448 (E_RNA) where: Base-Base interactions energy: -42.362 where: short stacking energy: -42.362 Base-Backbone interact. energy: -0.441 local terms energy: -93.119139 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -32.544 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -135.950672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.950672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.950672 (E_RNA) where: Base-Base interactions energy: -51.629 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.299 local terms energy: -84.022488 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -475.791484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.791484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791484 (E_RNA) where: Base-Base interactions energy: -332.229 where: short stacking energy: -138.282 Base-Backbone interact. energy: -0.310 local terms energy: -143.252519 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -384.274407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.274407 (E_RNA) where: Base-Base interactions energy: -228.838 where: short stacking energy: -115.798 Base-Backbone interact. energy: -0.241 local terms energy: -155.195935 where: bonds (distance) C4'-P energy: -35.121 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -24.749 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -352.717614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.717614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.717614 (E_RNA) where: Base-Base interactions energy: -209.483 where: short stacking energy: -108.331 Base-Backbone interact. energy: -1.252 local terms energy: -141.982491 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -27.871 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -322.598509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.598509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.598509 (E_RNA) where: Base-Base interactions energy: -196.422 where: short stacking energy: -96.866 Base-Backbone interact. energy: -0.387 local terms energy: -125.789609 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -344.840980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.840980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.840980 (E_RNA) where: Base-Base interactions energy: -221.488 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.816 local terms energy: -122.537169 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -23.214 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: 6 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -218.487307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.487307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.487307 (E_RNA) where: Base-Base interactions energy: -124.650 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.636 local terms energy: -93.201771 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -192.259392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.259392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.259392 (E_RNA) where: Base-Base interactions energy: -87.086 where: short stacking energy: -67.728 Base-Backbone interact. energy: 0.165 local terms energy: -105.339163 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -172.658014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.658014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.658014 (E_RNA) where: Base-Base interactions energy: -70.835 where: short stacking energy: -52.120 Base-Backbone interact. energy: 0.722 local terms energy: -102.544310 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -148.134828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.134828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.134828 (E_RNA) where: Base-Base interactions energy: -47.931 where: short stacking energy: -43.086 Base-Backbone interact. energy: 0.022 local terms energy: -100.226461 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -4.098 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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -152.721454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.721454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.721454 (E_RNA) where: Base-Base interactions energy: -46.491 where: short stacking energy: -46.240 Base-Backbone interact. energy: 1.208 local terms energy: -107.438751 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -4.706 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: 1, replica: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -477.948806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.948806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.948806 (E_RNA) where: Base-Base interactions energy: -324.580 where: short stacking energy: -133.310 Base-Backbone interact. energy: -0.574 local terms energy: -152.795701 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -412.045289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.045289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.045289 (E_RNA) where: Base-Base interactions energy: -258.760 where: short stacking energy: -130.044 Base-Backbone interact. energy: -0.144 local terms energy: -153.142221 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -40.019 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -354.883743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.883743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.883743 (E_RNA) where: Base-Base interactions energy: -219.470 where: short stacking energy: -108.901 Base-Backbone interact. energy: 0.311 local terms energy: -135.724472 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -343.287340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.287340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.287340 (E_RNA) where: Base-Base interactions energy: -209.458 where: short stacking energy: -102.489 Base-Backbone interact. energy: -0.271 local terms energy: -133.557833 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -23.894 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -310.945072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.945072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.945072 (E_RNA) where: Base-Base interactions energy: -183.891 where: short stacking energy: -94.586 Base-Backbone interact. energy: -0.787 local terms energy: -126.267161 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -222.470637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.470637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.470637 (E_RNA) where: Base-Base interactions energy: -104.933 where: short stacking energy: -51.702 Base-Backbone interact. energy: -1.351 local terms energy: -116.186716 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -10.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -162.664833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.664833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.664833 (E_RNA) where: Base-Base interactions energy: -63.646 where: short stacking energy: -53.443 Base-Backbone interact. energy: 1.558 local terms energy: -100.577752 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -150.418903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.418903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.418903 (E_RNA) where: Base-Base interactions energy: -67.934 where: short stacking energy: -53.487 Base-Backbone interact. energy: 0.336 local terms energy: -82.820484 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -6.144 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -157.489829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.489829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.489829 (E_RNA) where: Base-Base interactions energy: -47.076 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.409 local terms energy: -110.004988 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -37.889 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -13.544 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: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -131.112587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.112587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.112587 (E_RNA) where: Base-Base interactions energy: -39.465 where: short stacking energy: -39.424 Base-Backbone interact. energy: -0.245 local terms energy: -91.402536 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -16.522 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: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -475.335595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.335595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.335595 (E_RNA) where: Base-Base interactions energy: -313.045 where: short stacking energy: -134.299 Base-Backbone interact. energy: 0.297 local terms energy: -162.587878 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -37.679 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -396.314616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.314616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.314616 (E_RNA) where: Base-Base interactions energy: -246.848 where: short stacking energy: -113.660 Base-Backbone interact. energy: -0.759 local terms energy: -148.707542 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -32.606 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: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -402.702436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.702436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.702436 (E_RNA) where: Base-Base interactions energy: -258.863 where: short stacking energy: -118.823 Base-Backbone interact. energy: -0.767 local terms energy: -143.072065 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -340.212386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.212386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.212386 (E_RNA) where: Base-Base interactions energy: -205.578 where: short stacking energy: -92.004 Base-Backbone interact. energy: -1.159 local terms energy: -133.475285 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -25.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -310.699483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.699483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.699483 (E_RNA) where: Base-Base interactions energy: -189.303 where: short stacking energy: -92.442 Base-Backbone interact. energy: 1.809 local terms energy: -123.205507 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -26.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -233.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.281621 (E_RNA) where: Base-Base interactions energy: -152.303 where: short stacking energy: -75.304 Base-Backbone interact. energy: 0.690 local terms energy: -81.668248 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: 3.246 tors. eta vs tors. theta energy: -9.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -166.183149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.183149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.183149 (E_RNA) where: Base-Base interactions energy: -68.407 where: short stacking energy: -58.445 Base-Backbone interact. energy: 3.516 local terms energy: -101.292059 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -7.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -158.153761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.153761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.153761 (E_RNA) where: Base-Base interactions energy: -58.242 where: short stacking energy: -41.164 Base-Backbone interact. energy: -0.325 local terms energy: -99.586844 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -2.771 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: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -149.445650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.445650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.445650 (E_RNA) where: Base-Base interactions energy: -62.612 where: short stacking energy: -47.328 Base-Backbone interact. energy: -0.892 local terms energy: -85.940948 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -1.283 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: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -125.122618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.122618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.122618 (E_RNA) where: Base-Base interactions energy: -48.145 where: short stacking energy: -47.901 Base-Backbone interact. energy: 0.892 local terms energy: -77.868986 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: 2.934 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -478.490526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.490526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.490526 (E_RNA) where: Base-Base interactions energy: -322.397 where: short stacking energy: -131.062 Base-Backbone interact. energy: -0.177 local terms energy: -155.916057 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -41.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -410.694191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.694191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.694191 (E_RNA) where: Base-Base interactions energy: -253.392 where: short stacking energy: -128.109 Base-Backbone interact. energy: 0.372 local terms energy: -157.674495 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -33.913 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -385.115979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.115979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.115979 (E_RNA) where: Base-Base interactions energy: -248.538 where: short stacking energy: -98.486 Base-Backbone interact. energy: -0.596 local terms energy: -135.981681 where: bonds (distance) C4'-P energy: -31.817 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -23.057 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -353.728662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.728662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.728662 (E_RNA) where: Base-Base interactions energy: -221.193 where: short stacking energy: -103.822 Base-Backbone interact. energy: -1.030 local terms energy: -131.505261 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -14.806 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: 5, replica: 2 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -327.932915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.932915 (E_RNA) where: Base-Base interactions energy: -196.224 where: short stacking energy: -96.587 Base-Backbone interact. energy: 1.182 local terms energy: -132.890946 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -34.545 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -20.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -268.379705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.379705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.379705 (E_RNA) where: Base-Base interactions energy: -155.118 where: short stacking energy: -80.385 Base-Backbone interact. energy: -1.035 local terms energy: -112.227068 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -31.058 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -17.475 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -158.050928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.050928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.050928 (E_RNA) where: Base-Base interactions energy: -72.170 where: short stacking energy: -63.759 Base-Backbone interact. energy: -0.395 local terms energy: -85.486100 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -161.165717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.165717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.165717 (E_RNA) where: Base-Base interactions energy: -65.266 where: short stacking energy: -43.366 Base-Backbone interact. energy: -0.577 local terms energy: -95.322560 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: 1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -136.690071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.690071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.690071 (E_RNA) where: Base-Base interactions energy: -51.511 where: short stacking energy: -24.303 Base-Backbone interact. energy: -1.157 local terms energy: -84.022630 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: 1.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -141.195836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.195836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.195836 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -44.072 Base-Backbone interact. energy: -0.198 local terms energy: -93.687037 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -465.094947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.094947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.094947 (E_RNA) where: Base-Base interactions energy: -325.166 where: short stacking energy: -142.190 Base-Backbone interact. energy: -0.228 local terms energy: -139.700979 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -40.044 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: 9 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -387.108255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.108255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.108255 (E_RNA) where: Base-Base interactions energy: -248.776 where: short stacking energy: -127.104 Base-Backbone interact. energy: 0.147 local terms energy: -138.479295 where: bonds (distance) C4'-P energy: -28.248 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -33.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -411.917104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.917104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.917104 (E_RNA) where: Base-Base interactions energy: -278.101 where: short stacking energy: -114.716 Base-Backbone interact. energy: -0.072 local terms energy: -133.744063 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -370.683559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.683559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.683559 (E_RNA) where: Base-Base interactions energy: -229.801 where: short stacking energy: -93.835 Base-Backbone interact. energy: -0.396 local terms energy: -140.486869 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -29.662 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: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -320.293655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.293655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.293655 (E_RNA) where: Base-Base interactions energy: -199.082 where: short stacking energy: -90.886 Base-Backbone interact. energy: -0.536 local terms energy: -120.674910 where: bonds (distance) C4'-P energy: -32.979 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -19.697 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -281.457832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.457832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.457832 (E_RNA) where: Base-Base interactions energy: -157.609 where: short stacking energy: -80.881 Base-Backbone interact. energy: 1.167 local terms energy: -125.016292 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -20.963 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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -163.093222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.093222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.093222 (E_RNA) where: Base-Base interactions energy: -61.233 where: short stacking energy: -51.481 Base-Backbone interact. energy: -0.413 local terms energy: -101.446840 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -148.668598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.668598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.668598 (E_RNA) where: Base-Base interactions energy: -58.618 where: short stacking energy: -28.288 Base-Backbone interact. energy: 0.300 local terms energy: -90.350880 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: 5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -148.683288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.683288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.683288 (E_RNA) where: Base-Base interactions energy: -54.020 where: short stacking energy: -32.367 Base-Backbone interact. energy: -1.671 local terms energy: -92.992344 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: 0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -178.722543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.722543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.722543 (E_RNA) where: Base-Base interactions energy: -87.960 where: short stacking energy: -57.234 Base-Backbone interact. energy: 1.819 local terms energy: -92.582029 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -11.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -474.357131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.357131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.357131 (E_RNA) where: Base-Base interactions energy: -333.215 where: short stacking energy: -136.410 Base-Backbone interact. energy: -0.389 local terms energy: -140.752495 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -407.293647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.293647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.293647 (E_RNA) where: Base-Base interactions energy: -249.235 where: short stacking energy: -126.700 Base-Backbone interact. energy: -0.039 local terms energy: -158.019759 where: bonds (distance) C4'-P energy: -31.557 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -37.750 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: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -386.515908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.515908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.515908 (E_RNA) where: Base-Base interactions energy: -239.894 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.032 local terms energy: -146.589659 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -372.150922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.150922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.150922 (E_RNA) where: Base-Base interactions energy: -244.076 where: short stacking energy: -112.345 Base-Backbone interact. energy: -0.394 local terms energy: -127.680765 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -28.228 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -322.008920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.008920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.008920 (E_RNA) where: Base-Base interactions energy: -213.291 where: short stacking energy: -94.563 Base-Backbone interact. energy: -0.716 local terms energy: -108.001749 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -17.227 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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -286.321832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.321832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.321832 (E_RNA) where: Base-Base interactions energy: -168.869 where: short stacking energy: -95.780 Base-Backbone interact. energy: 0.693 local terms energy: -118.145594 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -181.206244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.206244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.206244 (E_RNA) where: Base-Base interactions energy: -85.390 where: short stacking energy: -57.251 Base-Backbone interact. energy: -0.836 local terms energy: -94.981219 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -10.766 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: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -147.417082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.417082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.417082 (E_RNA) where: Base-Base interactions energy: -52.042 where: short stacking energy: -35.977 Base-Backbone interact. energy: -0.733 local terms energy: -94.642082 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: 3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -178.668261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.668261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.668261 (E_RNA) where: Base-Base interactions energy: -82.097 where: short stacking energy: -33.724 Base-Backbone interact. energy: -2.376 local terms energy: -94.195633 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: 3.073 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: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -131.874866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.874866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.874866 (E_RNA) where: Base-Base interactions energy: -47.282 where: short stacking energy: -43.840 Base-Backbone interact. energy: 0.052 local terms energy: -84.645105 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -6.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -483.759713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.759713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.759713 (E_RNA) where: Base-Base interactions energy: -325.062 where: short stacking energy: -143.356 Base-Backbone interact. energy: -0.685 local terms energy: -158.012742 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -36.974 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -38.716 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: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -399.099536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.099536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.099536 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.309 local terms energy: -151.047674 where: bonds (distance) C4'-P energy: -35.658 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -376.550922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.550922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.550922 (E_RNA) where: Base-Base interactions energy: -234.442 where: short stacking energy: -124.657 Base-Backbone interact. energy: -0.109 local terms energy: -142.000556 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -357.669067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.669067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.669067 (E_RNA) where: Base-Base interactions energy: -232.778 where: short stacking energy: -99.449 Base-Backbone interact. energy: -1.076 local terms energy: -123.814435 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -22.721 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -331.574979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.574979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.574979 (E_RNA) where: Base-Base interactions energy: -206.217 where: short stacking energy: -74.723 Base-Backbone interact. energy: 0.012 local terms energy: -125.369617 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -31.882 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -23.271 tors. eta vs tors. theta energy: -13.789 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: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -303.031244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.031244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.031244 (E_RNA) where: Base-Base interactions energy: -183.826 where: short stacking energy: -87.559 Base-Backbone interact. energy: 0.202 local terms energy: -119.407677 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -167.757663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.757663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.757663 (E_RNA) where: Base-Base interactions energy: -74.000 where: short stacking energy: -62.491 Base-Backbone interact. energy: 1.644 local terms energy: -95.401089 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -3.203 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -162.063448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.063448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.063448 (E_RNA) where: Base-Base interactions energy: -66.928 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.286 local terms energy: -94.849266 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -7.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -208.118693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.118693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.118693 (E_RNA) where: Base-Base interactions energy: -112.434 where: short stacking energy: -57.102 Base-Backbone interact. energy: -0.549 local terms energy: -95.135712 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -137.693887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.693887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.693887 (E_RNA) where: Base-Base interactions energy: -50.105 where: short stacking energy: -36.362 Base-Backbone interact. energy: -0.325 local terms energy: -87.263590 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -4.751 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -485.544532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.544532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.544532 (E_RNA) where: Base-Base interactions energy: -332.607 where: short stacking energy: -136.609 Base-Backbone interact. energy: -0.189 local terms energy: -152.748461 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -36.642 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: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -424.038183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.038183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.038183 (E_RNA) where: Base-Base interactions energy: -278.880 where: short stacking energy: -126.592 Base-Backbone interact. energy: -0.311 local terms energy: -144.847375 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -379.548101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.548101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548101 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -124.100 Base-Backbone interact. energy: -0.050 local terms energy: -139.022193 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -34.363 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -345.505633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.505633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.505633 (E_RNA) where: Base-Base interactions energy: -227.203 where: short stacking energy: -99.914 Base-Backbone interact. energy: -0.233 local terms energy: -118.070110 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -364.059101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.059101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.059101 (E_RNA) where: Base-Base interactions energy: -234.589 where: short stacking energy: -104.562 Base-Backbone interact. energy: -0.812 local terms energy: -128.658120 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -26.821 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: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -305.135933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.135933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.135933 (E_RNA) where: Base-Base interactions energy: -183.703 where: short stacking energy: -84.796 Base-Backbone interact. energy: 1.977 local terms energy: -123.409394 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -24.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -178.895525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.895525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.895525 (E_RNA) where: Base-Base interactions energy: -62.766 where: short stacking energy: -62.766 Base-Backbone interact. energy: -0.121 local terms energy: -116.008660 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -14.502 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: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -286.979055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.979055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.979055 (E_RNA) where: Base-Base interactions energy: -181.902 where: short stacking energy: -78.955 Base-Backbone interact. energy: -0.680 local terms energy: -104.396536 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -8.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -145.431832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.431832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.431832 (E_RNA) where: Base-Base interactions energy: -53.314 where: short stacking energy: -34.126 Base-Backbone interact. energy: -0.521 local terms energy: -91.596478 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -10.563 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -123.006356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.006356 (E_RNA) where: Base-Base interactions energy: -31.446 where: short stacking energy: -24.687 Base-Backbone interact. energy: 1.714 local terms energy: -93.274811 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: 3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -491.578655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.578655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.578655 (E_RNA) where: Base-Base interactions energy: -323.995 where: short stacking energy: -131.054 Base-Backbone interact. energy: -0.828 local terms energy: -166.756292 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -446.540698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.540698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.540698 (E_RNA) where: Base-Base interactions energy: -305.097 where: short stacking energy: -118.089 Base-Backbone interact. energy: -0.593 local terms energy: -140.850143 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -382.278680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.278680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.278680 (E_RNA) where: Base-Base interactions energy: -245.062 where: short stacking energy: -123.480 Base-Backbone interact. energy: -1.617 local terms energy: -135.600245 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -355.140021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.140021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.140021 (E_RNA) where: Base-Base interactions energy: -227.328 where: short stacking energy: -110.902 Base-Backbone interact. energy: 3.068 local terms energy: -130.879927 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -360.138676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.138676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.138676 (E_RNA) where: Base-Base interactions energy: -234.718 where: short stacking energy: -98.982 Base-Backbone interact. energy: -0.419 local terms energy: -125.001715 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -316.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.638079 (E_RNA) where: Base-Base interactions energy: -193.246 where: short stacking energy: -105.701 Base-Backbone interact. energy: -0.814 local terms energy: -122.577209 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -326.185047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.185047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.185047 (E_RNA) where: Base-Base interactions energy: -205.467 where: short stacking energy: -96.603 Base-Backbone interact. energy: -0.700 local terms energy: -120.018357 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -17.058 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: 10 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -154.815741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.815741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.815741 (E_RNA) where: Base-Base interactions energy: -57.925 where: short stacking energy: -38.717 Base-Backbone interact. energy: -0.195 local terms energy: -96.696171 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.435 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: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -150.071503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.071503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.071503 (E_RNA) where: Base-Base interactions energy: -69.918 where: short stacking energy: -52.723 Base-Backbone interact. energy: 0.791 local terms energy: -80.944233 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -5.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -151.253908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.253908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.253908 (E_RNA) where: Base-Base interactions energy: -54.915 where: short stacking energy: -47.509 Base-Backbone interact. energy: 1.382 local terms energy: -97.720478 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -472.522146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.522146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.522146 (E_RNA) where: Base-Base interactions energy: -317.335 where: short stacking energy: -128.679 Base-Backbone interact. energy: 0.673 local terms energy: -155.859825 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -36.753 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -426.195920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.195920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.195920 (E_RNA) where: Base-Base interactions energy: -288.318 where: short stacking energy: -118.436 Base-Backbone interact. energy: 3.486 local terms energy: -141.364737 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -30.818 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -396.610953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.610953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.610953 (E_RNA) where: Base-Base interactions energy: -239.221 where: short stacking energy: -126.521 Base-Backbone interact. energy: -0.199 local terms energy: -157.190972 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -377.074350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.074350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.074350 (E_RNA) where: Base-Base interactions energy: -245.901 where: short stacking energy: -117.911 Base-Backbone interact. energy: -0.201 local terms energy: -130.972297 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -36.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -363.977320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.977320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.977320 (E_RNA) where: Base-Base interactions energy: -241.954 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.265 local terms energy: -121.757763 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -350.366848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.366848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.366848 (E_RNA) where: Base-Base interactions energy: -222.924 where: short stacking energy: -108.682 Base-Backbone interact. energy: -0.462 local terms energy: -126.980672 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -16.351 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -329.118450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.118450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.118450 (E_RNA) where: Base-Base interactions energy: -223.433 where: short stacking energy: -106.152 Base-Backbone interact. energy: -0.448 local terms energy: -105.237029 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -15.352 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: 8, replica: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -158.615409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.615409 (E_RNA) where: Base-Base interactions energy: -63.294 where: short stacking energy: -45.596 Base-Backbone interact. energy: 1.036 local terms energy: -96.357474 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -5.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -142.024222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.024222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.024222 (E_RNA) where: Base-Base interactions energy: -47.802 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.543 local terms energy: -93.679267 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -127.168331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.168331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.168331 (E_RNA) where: Base-Base interactions energy: -49.953 where: short stacking energy: -28.055 Base-Backbone interact. energy: -1.296 local terms energy: -75.918604 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -488.262832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.262832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.262832 (E_RNA) where: Base-Base interactions energy: -335.424 where: short stacking energy: -132.732 Base-Backbone interact. energy: 0.781 local terms energy: -153.619735 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -416.280658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.280658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.280658 (E_RNA) where: Base-Base interactions energy: -268.053 where: short stacking energy: -118.108 Base-Backbone interact. energy: -0.450 local terms energy: -147.777172 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -26.155 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -390.646290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.646290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.646290 (E_RNA) where: Base-Base interactions energy: -248.406 where: short stacking energy: -106.291 Base-Backbone interact. energy: -0.144 local terms energy: -142.096990 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -34.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -398.024559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.024559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.024559 (E_RNA) where: Base-Base interactions energy: -240.005 where: short stacking energy: -111.321 Base-Backbone interact. energy: -0.432 local terms energy: -157.586706 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -36.193 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -368.331530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.331530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.331530 (E_RNA) where: Base-Base interactions energy: -224.878 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.193 local terms energy: -143.260258 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -33.699 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -332.378759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.378759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.378759 (E_RNA) where: Base-Base interactions energy: -201.577 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.450 local terms energy: -130.351330 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.147 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: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -354.223380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.223380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.223380 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -103.437 Base-Backbone interact. energy: -0.309 local terms energy: -135.010184 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.580 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -197.664985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.664985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.664985 (E_RNA) where: Base-Base interactions energy: -100.502 where: short stacking energy: -65.965 Base-Backbone interact. energy: 1.964 local terms energy: -99.126867 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -6.806 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: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -168.572372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.572372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.572372 (E_RNA) where: Base-Base interactions energy: -75.870 where: short stacking energy: -51.638 Base-Backbone interact. energy: 0.238 local terms energy: -92.940666 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -140.077046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.077046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.077046 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -44.929 Base-Backbone interact. energy: -0.159 local terms energy: -94.782036 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -490.932131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.932131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.932131 (E_RNA) where: Base-Base interactions energy: -339.379 where: short stacking energy: -131.216 Base-Backbone interact. energy: -0.301 local terms energy: -151.252115 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -401.413089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.413089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.413089 (E_RNA) where: Base-Base interactions energy: -274.691 where: short stacking energy: -115.790 Base-Backbone interact. energy: -0.097 local terms energy: -126.624917 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -25.157 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: 23 Temperature: 1.000000 Total energy: -433.093791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.093791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.093791 (E_RNA) where: Base-Base interactions energy: -301.475 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.807 local terms energy: -130.812197 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -400.911304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.911304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.911304 (E_RNA) where: Base-Base interactions energy: -261.379 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.030 local terms energy: -139.502763 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -363.651612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.651612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.651612 (E_RNA) where: Base-Base interactions energy: -241.718 where: short stacking energy: -102.929 Base-Backbone interact. energy: -1.820 local terms energy: -120.113111 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -379.091960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.091960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.091960 (E_RNA) where: Base-Base interactions energy: -247.468 where: short stacking energy: -105.512 Base-Backbone interact. energy: 0.951 local terms energy: -132.574574 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -308.047655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.047655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.047655 (E_RNA) where: Base-Base interactions energy: -204.494 where: short stacking energy: -90.607 Base-Backbone interact. energy: -1.894 local terms energy: -101.659657 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -23.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -228.056559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.056559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.056559 (E_RNA) where: Base-Base interactions energy: -127.884 where: short stacking energy: -70.330 Base-Backbone interact. energy: 0.481 local terms energy: -100.654316 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.147 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -11.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -142.242449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.242449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.242449 (E_RNA) where: Base-Base interactions energy: -59.176 where: short stacking energy: -36.655 Base-Backbone interact. energy: 1.834 local terms energy: -84.899998 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -0.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -148.397285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.397285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.397285 (E_RNA) where: Base-Base interactions energy: -55.575 where: short stacking energy: -51.416 Base-Backbone interact. energy: -0.609 local terms energy: -92.213798 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -473.404830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.404830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404830 (E_RNA) where: Base-Base interactions energy: -321.976 where: short stacking energy: -139.854 Base-Backbone interact. energy: -1.426 local terms energy: -150.002989 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -42.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -410.868296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.868296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.868296 (E_RNA) where: Base-Base interactions energy: -279.451 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.229 local terms energy: -131.187661 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -32.970 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: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -423.847932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.847932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.847932 (E_RNA) where: Base-Base interactions energy: -279.598 where: short stacking energy: -120.022 Base-Backbone interact. energy: -2.645 local terms energy: -141.604874 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -36.193 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: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -410.785127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.785127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.785127 (E_RNA) where: Base-Base interactions energy: -268.463 where: short stacking energy: -118.029 Base-Backbone interact. energy: 0.168 local terms energy: -142.490778 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -390.665106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.665106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.665106 (E_RNA) where: Base-Base interactions energy: -243.896 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.191 local terms energy: -146.577532 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -35.164 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -353.879560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.879560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.879560 (E_RNA) where: Base-Base interactions energy: -224.449 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.616 local terms energy: -128.814066 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -271.099451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.099451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.099451 (E_RNA) where: Base-Base interactions energy: -166.041 where: short stacking energy: -82.595 Base-Backbone interact. energy: 0.333 local terms energy: -105.391416 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -17.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -200.074081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.074081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.074081 (E_RNA) where: Base-Base interactions energy: -92.993 where: short stacking energy: -60.831 Base-Backbone interact. energy: -2.250 local terms energy: -104.830305 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -154.956837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.956837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.956837 (E_RNA) where: Base-Base interactions energy: -65.147 where: short stacking energy: -34.824 Base-Backbone interact. energy: 0.222 local terms energy: -90.031716 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: 0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -140.914633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.914633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.914633 (E_RNA) where: Base-Base interactions energy: -43.880 where: short stacking energy: -37.962 Base-Backbone interact. energy: 0.407 local terms energy: -97.441473 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -12.487 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -481.332460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.332460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.332460 (E_RNA) where: Base-Base interactions energy: -325.819 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.412 local terms energy: -155.101215 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -38.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -485.600227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.600227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.600227 (E_RNA) where: Base-Base interactions energy: -331.342 where: short stacking energy: -132.152 Base-Backbone interact. energy: -0.238 local terms energy: -154.019561 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -405.679676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.679676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.679676 (E_RNA) where: Base-Base interactions energy: -270.449 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.203 local terms energy: -135.027637 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -34.840 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -27.981 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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -414.980199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.980199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.980199 (E_RNA) where: Base-Base interactions energy: -277.486 where: short stacking energy: -124.248 Base-Backbone interact. energy: -0.039 local terms energy: -137.454573 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -435.185796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.185796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.185796 (E_RNA) where: Base-Base interactions energy: -301.432 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.019 local terms energy: -133.733962 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -354.781830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.781830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.781830 (E_RNA) where: Base-Base interactions energy: -226.170 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.073 local terms energy: -128.538890 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -282.864470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.864470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.864470 (E_RNA) where: Base-Base interactions energy: -174.527 where: short stacking energy: -79.203 Base-Backbone interact. energy: 0.691 local terms energy: -109.028214 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -163.945017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.945017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.945017 (E_RNA) where: Base-Base interactions energy: -71.758 where: short stacking energy: -52.213 Base-Backbone interact. energy: 0.777 local terms energy: -92.964353 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -150.223361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.223361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.223361 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -34.256 Base-Backbone interact. energy: -0.964 local terms energy: -92.947920 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: 3.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -130.273082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.273082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.273082 (E_RNA) where: Base-Base interactions energy: -51.364 where: short stacking energy: -34.316 Base-Backbone interact. energy: -1.356 local terms energy: -77.553263 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: 3.286 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: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -497.358012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.358012 (E_RNA) where: Base-Base interactions energy: -330.482 where: short stacking energy: -139.296 Base-Backbone interact. energy: -0.165 local terms energy: -166.711418 where: bonds (distance) C4'-P energy: -32.646 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -482.465334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.465334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.465334 (E_RNA) where: Base-Base interactions energy: -325.807 where: short stacking energy: -133.559 Base-Backbone interact. energy: -0.658 local terms energy: -155.999735 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -38.294 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -445.339207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.339207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.339207 (E_RNA) where: Base-Base interactions energy: -292.711 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.201 local terms energy: -152.427916 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -404.250129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.250129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.250129 (E_RNA) where: Base-Base interactions energy: -270.450 where: short stacking energy: -116.257 Base-Backbone interact. energy: -0.241 local terms energy: -133.558622 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -28.359 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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -361.712039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.712039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.712039 (E_RNA) where: Base-Base interactions energy: -221.091 where: short stacking energy: -108.015 Base-Backbone interact. energy: -0.921 local terms energy: -139.699992 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -29.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -422.810063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.810063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.810063 (E_RNA) where: Base-Base interactions energy: -274.600 where: short stacking energy: -127.019 Base-Backbone interact. energy: 0.127 local terms energy: -148.336969 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -289.470935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.470935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.470935 (E_RNA) where: Base-Base interactions energy: -174.628 where: short stacking energy: -79.199 Base-Backbone interact. energy: -0.161 local terms energy: -114.681705 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -18.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -146.166381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.166381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.166381 (E_RNA) where: Base-Base interactions energy: -53.726 where: short stacking energy: -42.788 Base-Backbone interact. energy: -0.544 local terms energy: -91.895808 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.418 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -160.549503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.549503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.549503 (E_RNA) where: Base-Base interactions energy: -63.986 where: short stacking energy: -47.877 Base-Backbone interact. energy: 0.636 local terms energy: -97.199499 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -136.908369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.908369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.908369 (E_RNA) where: Base-Base interactions energy: -51.924 where: short stacking energy: -40.237 Base-Backbone interact. energy: 1.333 local terms energy: -86.318245 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -13.662 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: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -497.184654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.184654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.184654 (E_RNA) where: Base-Base interactions energy: -348.143 where: short stacking energy: -152.311 Base-Backbone interact. energy: -1.323 local terms energy: -147.718698 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -41.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -463.951593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.951593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.951593 (E_RNA) where: Base-Base interactions energy: -314.792 where: short stacking energy: -131.743 Base-Backbone interact. energy: 0.127 local terms energy: -149.286831 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -38.395 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: 9 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -425.406391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.406391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.406391 (E_RNA) where: Base-Base interactions energy: -283.065 where: short stacking energy: -126.429 Base-Backbone interact. energy: -0.151 local terms energy: -142.190591 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -407.965358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.965358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.965358 (E_RNA) where: Base-Base interactions energy: -273.750 where: short stacking energy: -124.558 Base-Backbone interact. energy: 0.138 local terms energy: -134.353206 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -363.550719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.550719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.550719 (E_RNA) where: Base-Base interactions energy: -232.937 where: short stacking energy: -103.529 Base-Backbone interact. energy: 1.197 local terms energy: -131.810838 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -29.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -426.780936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.780936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.780936 (E_RNA) where: Base-Base interactions energy: -286.521 where: short stacking energy: -128.138 Base-Backbone interact. energy: -1.285 local terms energy: -138.975723 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.289 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: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -311.026653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.026653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.026653 (E_RNA) where: Base-Base interactions energy: -191.281 where: short stacking energy: -97.593 Base-Backbone interact. energy: -0.071 local terms energy: -119.674200 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -32.778 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: 27 Temperature: 1.250000 Total energy: -142.294062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.294062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.294062 (E_RNA) where: Base-Base interactions energy: -50.696 where: short stacking energy: -40.316 Base-Backbone interact. energy: -0.220 local terms energy: -91.377609 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: 2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -158.030703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.030703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.030703 (E_RNA) where: Base-Base interactions energy: -68.227 where: short stacking energy: -50.738 Base-Backbone interact. energy: 0.115 local terms energy: -89.918003 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -1.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -131.717415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.717415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.717415 (E_RNA) where: Base-Base interactions energy: -38.652 where: short stacking energy: -33.638 Base-Backbone interact. energy: 0.093 local terms energy: -93.159046 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -479.787343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.787343 (E_RNA) where: Base-Base interactions energy: -321.218 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.549 local terms energy: -158.020068 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -482.717328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.717328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.717328 (E_RNA) where: Base-Base interactions energy: -330.501 where: short stacking energy: -149.230 Base-Backbone interact. energy: -1.008 local terms energy: -151.208334 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -445.376684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.376684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.376684 (E_RNA) where: Base-Base interactions energy: -300.622 where: short stacking energy: -124.157 Base-Backbone interact. energy: -0.304 local terms energy: -144.451041 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -41.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -381.352321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.352321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.352321 (E_RNA) where: Base-Base interactions energy: -260.552 where: short stacking energy: -111.806 Base-Backbone interact. energy: 0.717 local terms energy: -121.517061 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -30.675 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: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -436.813646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.813646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.813646 (E_RNA) where: Base-Base interactions energy: -296.447 where: short stacking energy: -114.080 Base-Backbone interact. energy: -0.194 local terms energy: -140.172594 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -354.779286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.779286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.779286 (E_RNA) where: Base-Base interactions energy: -223.877 where: short stacking energy: -109.558 Base-Backbone interact. energy: -0.662 local terms energy: -130.240389 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -292.338522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.338522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.338522 (E_RNA) where: Base-Base interactions energy: -195.625 where: short stacking energy: -86.207 Base-Backbone interact. energy: -0.476 local terms energy: -96.237805 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -154.028882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.028882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.028882 (E_RNA) where: Base-Base interactions energy: -68.752 where: short stacking energy: -53.202 Base-Backbone interact. energy: -0.029 local terms energy: -85.247388 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -1.672 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: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -144.624080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.624080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.624080 (E_RNA) where: Base-Base interactions energy: -41.571 where: short stacking energy: -37.449 Base-Backbone interact. energy: 0.433 local terms energy: -103.486302 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -37.588 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -169.347476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.347476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.347476 (E_RNA) where: Base-Base interactions energy: -69.313 where: short stacking energy: -44.985 Base-Backbone interact. energy: -0.338 local terms energy: -99.696651 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -488.728062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.728062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.728062 (E_RNA) where: Base-Base interactions energy: -328.677 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.259 local terms energy: -159.792245 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -487.881424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.881424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.881424 (E_RNA) where: Base-Base interactions energy: -338.694 where: short stacking energy: -142.483 Base-Backbone interact. energy: -0.904 local terms energy: -148.283409 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -44.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -444.695891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.695891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.695891 (E_RNA) where: Base-Base interactions energy: -309.442 where: short stacking energy: -143.418 Base-Backbone interact. energy: -0.043 local terms energy: -135.211307 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -43.474 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -443.534016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.534016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.534016 (E_RNA) where: Base-Base interactions energy: -304.614 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.273 local terms energy: -138.646448 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -381.504079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.504079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.504079 (E_RNA) where: Base-Base interactions energy: -254.466 where: short stacking energy: -96.312 Base-Backbone interact. energy: -0.913 local terms energy: -126.125002 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -23.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -393.083333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.083333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.083333 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -109.852 Base-Backbone interact. energy: -0.459 local terms energy: -135.800735 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -301.990282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.990282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.990282 (E_RNA) where: Base-Base interactions energy: -184.160 where: short stacking energy: -99.436 Base-Backbone interact. energy: -0.195 local terms energy: -117.635068 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -21.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -165.989382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.989382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.989382 (E_RNA) where: Base-Base interactions energy: -61.738 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.142 local terms energy: -104.109516 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -13.100 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: 29 Temperature: 1.300000 Total energy: -143.237377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.237377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.237377 (E_RNA) where: Base-Base interactions energy: -59.453 where: short stacking energy: -50.203 Base-Backbone interact. energy: 0.711 local terms energy: -84.495688 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -128.673172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.673172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.673172 (E_RNA) where: Base-Base interactions energy: -26.354 where: short stacking energy: -18.956 Base-Backbone interact. energy: 0.337 local terms energy: -102.657041 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: 2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -481.746084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.746084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.746084 (E_RNA) where: Base-Base interactions energy: -320.335 where: short stacking energy: -134.553 Base-Backbone interact. energy: 1.051 local terms energy: -162.461967 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -477.943588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.943588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.943588 (E_RNA) where: Base-Base interactions energy: -324.189 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.042 local terms energy: -153.712791 where: bonds (distance) C4'-P energy: -33.699 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -44.277 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: 30 Temperature: 1.000000 Total energy: -443.315592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.315592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.315592 (E_RNA) where: Base-Base interactions energy: -288.474 where: short stacking energy: -123.964 Base-Backbone interact. energy: -0.380 local terms energy: -154.462014 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -36.315 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -445.630118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.630118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.630118 (E_RNA) where: Base-Base interactions energy: -303.780 where: short stacking energy: -141.649 Base-Backbone interact. energy: 0.567 local terms energy: -142.417184 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -42.003 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -412.474468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.474468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.474468 (E_RNA) where: Base-Base interactions energy: -274.243 where: short stacking energy: -102.350 Base-Backbone interact. energy: -0.885 local terms energy: -137.345971 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -27.356 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -382.064878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.064878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.064878 (E_RNA) where: Base-Base interactions energy: -258.177 where: short stacking energy: -92.808 Base-Backbone interact. energy: -0.150 local terms energy: -123.737857 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -17.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -285.404772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.404772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.404772 (E_RNA) where: Base-Base interactions energy: -184.105 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.698 local terms energy: -100.601340 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -160.164599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.164599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.164599 (E_RNA) where: Base-Base interactions energy: -87.217 where: short stacking energy: -45.785 Base-Backbone interact. energy: -0.602 local terms energy: -72.345604 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -15.315 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: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -160.652730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.652730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.652730 (E_RNA) where: Base-Base interactions energy: -57.601 where: short stacking energy: -37.176 Base-Backbone interact. energy: 0.775 local terms energy: -103.827070 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -134.863100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.863100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.863100 (E_RNA) where: Base-Base interactions energy: -48.554 where: short stacking energy: -27.335 Base-Backbone interact. energy: 0.765 local terms energy: -87.073653 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 3.703 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: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -484.236655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.236655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.236655 (E_RNA) where: Base-Base interactions energy: -323.753 where: short stacking energy: -142.080 Base-Backbone interact. energy: -0.605 local terms energy: -159.878376 where: bonds (distance) C4'-P energy: -33.713 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -41.983 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: 31 Temperature: 0.950000 Total energy: -476.169281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.169281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.169281 (E_RNA) where: Base-Base interactions energy: -327.153 where: short stacking energy: -133.196 Base-Backbone interact. energy: -1.938 local terms energy: -147.078288 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -445.481445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.481445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.481445 (E_RNA) where: Base-Base interactions energy: -302.184 where: short stacking energy: -133.439 Base-Backbone interact. energy: -0.982 local terms energy: -142.315225 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -39.630 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -442.165128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.165128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.165128 (E_RNA) where: Base-Base interactions energy: -293.299 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.223 local terms energy: -148.643293 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -415.161789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.161789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.161789 (E_RNA) where: Base-Base interactions energy: -277.299 where: short stacking energy: -116.388 Base-Backbone interact. energy: -0.336 local terms energy: -137.527390 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -348.593580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.593580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.593580 (E_RNA) where: Base-Base interactions energy: -233.379 where: short stacking energy: -90.654 Base-Backbone interact. energy: -0.695 local terms energy: -114.519454 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -17.160 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: 31 Temperature: 1.200000 Total energy: -343.205388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.205388 (E_RNA) where: Base-Base interactions energy: -213.276 where: short stacking energy: -96.732 Base-Backbone interact. energy: -0.242 local terms energy: -129.687603 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -15.166 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: 8, replica: 1 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -174.817325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.817325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.817325 (E_RNA) where: Base-Base interactions energy: -71.447 where: short stacking energy: -52.852 Base-Backbone interact. energy: -0.157 local terms energy: -103.213152 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -5.706 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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -141.728666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.728666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.728666 (E_RNA) where: Base-Base interactions energy: -57.646 where: short stacking energy: -39.648 Base-Backbone interact. energy: -1.026 local terms energy: -83.056975 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: 1.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -132.172618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.172618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.172618 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.442 local terms energy: -90.834964 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -504.038840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.038840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.038840 (E_RNA) where: Base-Base interactions energy: -346.367 where: short stacking energy: -148.104 Base-Backbone interact. energy: -0.349 local terms energy: -157.322301 where: bonds (distance) C4'-P energy: -27.856 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -472.586997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.586997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.586997 (E_RNA) where: Base-Base interactions energy: -313.620 where: short stacking energy: -131.400 Base-Backbone interact. energy: -0.291 local terms energy: -158.676233 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -42.537 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: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -478.781635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.781635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.781635 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -136.679 Base-Backbone interact. energy: 1.285 local terms energy: -157.127748 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -41.972 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: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -437.621714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.621714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.621714 (E_RNA) where: Base-Base interactions energy: -292.443 where: short stacking energy: -119.097 Base-Backbone interact. energy: -0.297 local terms energy: -144.881746 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -405.615386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.615386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.615386 (E_RNA) where: Base-Base interactions energy: -264.507 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.021 local terms energy: -141.086495 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -27.265 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: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -342.369262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.369262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.369262 (E_RNA) where: Base-Base interactions energy: -224.956 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.226 local terms energy: -117.186936 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -21.811 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -328.763242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.763242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.763242 (E_RNA) where: Base-Base interactions energy: -206.958 where: short stacking energy: -95.245 Base-Backbone interact. energy: 0.014 local terms energy: -121.819733 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -27.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -147.535716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.535716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.535716 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -36.282 Base-Backbone interact. energy: -0.369 local terms energy: -89.486029 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: 3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -156.771301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.771301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.771301 (E_RNA) where: Base-Base interactions energy: -47.102 where: short stacking energy: -38.834 Base-Backbone interact. energy: -0.991 local terms energy: -108.678418 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -134.213703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.213703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.213703 (E_RNA) where: Base-Base interactions energy: -46.587 where: short stacking energy: -47.071 Base-Backbone interact. energy: -0.491 local terms energy: -87.135703 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -502.402567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.402567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.402567 (E_RNA) where: Base-Base interactions energy: -345.814 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.242 local terms energy: -156.346647 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -46.917 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: 2, replica: 9 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -485.064675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.064675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.064675 (E_RNA) where: Base-Base interactions energy: -323.159 where: short stacking energy: -139.578 Base-Backbone interact. energy: -0.320 local terms energy: -161.585625 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -468.191690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.191690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.191690 (E_RNA) where: Base-Base interactions energy: -322.252 where: short stacking energy: -131.192 Base-Backbone interact. energy: -0.224 local terms energy: -145.716448 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.647 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: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -443.301101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.301101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.301101 (E_RNA) where: Base-Base interactions energy: -306.807 where: short stacking energy: -128.584 Base-Backbone interact. energy: -1.034 local terms energy: -135.460163 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -33.641 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: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -431.313101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.313101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.313101 (E_RNA) where: Base-Base interactions energy: -293.700 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.259 local terms energy: -137.354678 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -342.997038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.997038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.997038 (E_RNA) where: Base-Base interactions energy: -222.387 where: short stacking energy: -100.009 Base-Backbone interact. energy: 1.912 local terms energy: -122.521828 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -340.017242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.017242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.017242 (E_RNA) where: Base-Base interactions energy: -218.278 where: short stacking energy: -93.926 Base-Backbone interact. energy: -0.559 local terms energy: -121.179849 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -154.866852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.866852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.866852 (E_RNA) where: Base-Base interactions energy: -56.511 where: short stacking energy: -28.767 Base-Backbone interact. energy: -1.206 local terms energy: -97.150173 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: 2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -158.755167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.755167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.755167 (E_RNA) where: Base-Base interactions energy: -72.329 where: short stacking energy: -49.259 Base-Backbone interact. energy: 2.607 local terms energy: -89.033012 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -131.660350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.660350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.660350 (E_RNA) where: Base-Base interactions energy: -52.582 where: short stacking energy: -36.635 Base-Backbone interact. energy: 1.514 local terms energy: -80.592238 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -9.485 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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -502.223947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.223947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.223947 (E_RNA) where: Base-Base interactions energy: -345.191 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.028 local terms energy: -157.005463 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -492.562416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.562416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.562416 (E_RNA) where: Base-Base interactions energy: -327.800 where: short stacking energy: -147.140 Base-Backbone interact. energy: -1.063 local terms energy: -163.699491 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -35.977 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -466.270425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.270425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.270425 (E_RNA) where: Base-Base interactions energy: -317.189 where: short stacking energy: -135.459 Base-Backbone interact. energy: 1.614 local terms energy: -150.695301 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -38.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -439.721740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.721740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.721740 (E_RNA) where: Base-Base interactions energy: -289.636 where: short stacking energy: -127.560 Base-Backbone interact. energy: 0.062 local terms energy: -150.148486 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -432.838496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.838496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.838496 (E_RNA) where: Base-Base interactions energy: -290.268 where: short stacking energy: -129.069 Base-Backbone interact. energy: 0.288 local terms energy: -142.858234 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -33.530 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: 6, replica: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -356.241705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.241705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.241705 (E_RNA) where: Base-Base interactions energy: -220.813 where: short stacking energy: -103.806 Base-Backbone interact. energy: -0.342 local terms energy: -135.087118 where: bonds (distance) C4'-P energy: -33.203 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -351.065167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.065167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.065167 (E_RNA) where: Base-Base interactions energy: -219.190 where: short stacking energy: -104.916 Base-Backbone interact. energy: -0.407 local terms energy: -131.467556 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.937 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: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -174.395083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.395083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.395083 (E_RNA) where: Base-Base interactions energy: -78.773 where: short stacking energy: -41.935 Base-Backbone interact. energy: 1.624 local terms energy: -97.246864 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -169.568197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.568197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.568197 (E_RNA) where: Base-Base interactions energy: -80.474 where: short stacking energy: -48.637 Base-Backbone interact. energy: -0.428 local terms energy: -88.665955 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -7.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -135.972751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.972751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.972751 (E_RNA) where: Base-Base interactions energy: -48.689 where: short stacking energy: -37.747 Base-Backbone interact. energy: -3.371 local terms energy: -83.912715 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -4.546 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: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -495.932417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.932417 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -148.700 Base-Backbone interact. energy: -0.046 local terms energy: -161.144661 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -476.486706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.486706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.486706 (E_RNA) where: Base-Base interactions energy: -322.942 where: short stacking energy: -131.661 Base-Backbone interact. energy: -0.060 local terms energy: -153.484709 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -39.511 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -465.200026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.200026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.200026 (E_RNA) where: Base-Base interactions energy: -308.900 where: short stacking energy: -133.468 Base-Backbone interact. energy: -0.013 local terms energy: -156.286736 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -42.850 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: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -449.146581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.146581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.146581 (E_RNA) where: Base-Base interactions energy: -312.056 where: short stacking energy: -123.436 Base-Backbone interact. energy: -0.135 local terms energy: -136.956293 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -427.656707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.656707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.656707 (E_RNA) where: Base-Base interactions energy: -291.582 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.637 local terms energy: -135.437898 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -19.813 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -352.336717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.336717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.336717 (E_RNA) where: Base-Base interactions energy: -222.913 where: short stacking energy: -107.525 Base-Backbone interact. energy: -0.381 local terms energy: -129.042635 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -318.893729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.893729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.893729 (E_RNA) where: Base-Base interactions energy: -204.583 where: short stacking energy: -72.982 Base-Backbone interact. energy: -0.662 local terms energy: -113.648934 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -15.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -176.070331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.070331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.070331 (E_RNA) where: Base-Base interactions energy: -71.726 where: short stacking energy: -33.474 Base-Backbone interact. energy: -0.280 local terms energy: -104.064400 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -155.468003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.468003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.468003 (E_RNA) where: Base-Base interactions energy: -53.118 where: short stacking energy: -51.427 Base-Backbone interact. energy: 0.260 local terms energy: -102.609661 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -10.575 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -143.075124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.075124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.075124 (E_RNA) where: Base-Base interactions energy: -53.541 where: short stacking energy: -45.724 Base-Backbone interact. energy: 0.314 local terms energy: -89.848102 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -477.784681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.784681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.784681 (E_RNA) where: Base-Base interactions energy: -320.564 where: short stacking energy: -131.045 Base-Backbone interact. energy: -0.305 local terms energy: -156.915529 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -34.722 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -489.752738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.752738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.752738 (E_RNA) where: Base-Base interactions energy: -328.621 where: short stacking energy: -141.783 Base-Backbone interact. energy: -0.651 local terms energy: -160.480925 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -40.729 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -485.181846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.181846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.181846 (E_RNA) where: Base-Base interactions energy: -327.125 where: short stacking energy: -150.272 Base-Backbone interact. energy: -0.382 local terms energy: -157.675040 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -45.416 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: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -452.526506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.526506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.526506 (E_RNA) where: Base-Base interactions energy: -309.807 where: short stacking energy: -126.474 Base-Backbone interact. energy: 1.775 local terms energy: -144.494296 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -422.873887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.873887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.873887 (E_RNA) where: Base-Base interactions energy: -298.961 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.775 local terms energy: -123.138205 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -379.428447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.428447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.428447 (E_RNA) where: Base-Base interactions energy: -241.354 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.114 local terms energy: -137.960284 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -324.814513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.814513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.814513 (E_RNA) where: Base-Base interactions energy: -203.544 where: short stacking energy: -85.219 Base-Backbone interact. energy: -0.674 local terms energy: -120.596892 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -146.248879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.248879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.248879 (E_RNA) where: Base-Base interactions energy: -53.859 where: short stacking energy: -43.154 Base-Backbone interact. energy: -0.207 local terms energy: -92.182931 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -149.608626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.608626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.608626 (E_RNA) where: Base-Base interactions energy: -64.073 where: short stacking energy: -41.044 Base-Backbone interact. energy: -0.520 local terms energy: -85.016268 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -3.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -139.858449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.858449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.858449 (E_RNA) where: Base-Base interactions energy: -49.622 where: short stacking energy: -39.924 Base-Backbone interact. energy: -0.245 local terms energy: -89.991097 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: 4.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -502.656226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.656226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.656226 (E_RNA) where: Base-Base interactions energy: -334.244 where: short stacking energy: -146.638 Base-Backbone interact. energy: -0.195 local terms energy: -168.217270 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -46.579 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: 2, replica: 9 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -477.336420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.336420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.336420 (E_RNA) where: Base-Base interactions energy: -320.862 where: short stacking energy: -141.654 Base-Backbone interact. energy: -0.535 local terms energy: -155.939072 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -451.776180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.776180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.776180 (E_RNA) where: Base-Base interactions energy: -299.032 where: short stacking energy: -133.981 Base-Backbone interact. energy: -0.394 local terms energy: -152.349727 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -445.027574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.027574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.027574 (E_RNA) where: Base-Base interactions energy: -302.162 where: short stacking energy: -129.122 Base-Backbone interact. energy: -0.101 local terms energy: -142.765252 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -436.160858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.160858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.160858 (E_RNA) where: Base-Base interactions energy: -300.270 where: short stacking energy: -115.014 Base-Backbone interact. energy: 1.787 local terms energy: -137.677930 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -395.339342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.339342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.339342 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -118.260 Base-Backbone interact. energy: -0.364 local terms energy: -136.304932 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -334.913790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.913790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.913790 (E_RNA) where: Base-Base interactions energy: -219.423 where: short stacking energy: -110.859 Base-Backbone interact. energy: -0.463 local terms energy: -115.028601 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -12.488 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -146.297094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.297094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.297094 (E_RNA) where: Base-Base interactions energy: -47.629 where: short stacking energy: -45.371 Base-Backbone interact. energy: -0.184 local terms energy: -98.483699 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -164.719132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.719132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.719132 (E_RNA) where: Base-Base interactions energy: -73.011 where: short stacking energy: -48.400 Base-Backbone interact. energy: 0.705 local terms energy: -92.413214 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -125.065124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.065124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.065124 (E_RNA) where: Base-Base interactions energy: -51.341 where: short stacking energy: -31.990 Base-Backbone interact. energy: -0.323 local terms energy: -73.401261 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: 6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -495.794684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.794684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.794684 (E_RNA) where: Base-Base interactions energy: -341.254 where: short stacking energy: -145.435 Base-Backbone interact. energy: -0.085 local terms energy: -154.455649 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -42.698 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: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -478.396627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.396627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.396627 (E_RNA) where: Base-Base interactions energy: -323.027 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.292 local terms energy: -155.077649 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -455.495482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.495482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.495482 (E_RNA) where: Base-Base interactions energy: -312.806 where: short stacking energy: -141.061 Base-Backbone interact. energy: -0.534 local terms energy: -142.155180 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -39.398 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: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -444.975635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.975635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.975635 (E_RNA) where: Base-Base interactions energy: -297.945 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.093 local terms energy: -146.938170 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -430.858852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.858852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.858852 (E_RNA) where: Base-Base interactions energy: -290.099 where: short stacking energy: -118.013 Base-Backbone interact. energy: -1.819 local terms energy: -138.941099 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -33.241 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: 38 Temperature: 1.150000 Total energy: -380.788309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.788309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.788309 (E_RNA) where: Base-Base interactions energy: -253.954 where: short stacking energy: -125.779 Base-Backbone interact. energy: -0.269 local terms energy: -126.564843 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -34.007 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: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -336.397712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.397712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.397712 (E_RNA) where: Base-Base interactions energy: -213.451 where: short stacking energy: -98.337 Base-Backbone interact. energy: 0.467 local terms energy: -123.413582 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -22.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -154.629778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.629778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.629778 (E_RNA) where: Base-Base interactions energy: -59.974 where: short stacking energy: -57.754 Base-Backbone interact. energy: 1.005 local terms energy: -95.659901 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: 0.624 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: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -197.230688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.230688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.230688 (E_RNA) where: Base-Base interactions energy: -85.960 where: short stacking energy: -57.640 Base-Backbone interact. energy: -0.298 local terms energy: -110.972614 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -126.918729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.918729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.918729 (E_RNA) where: Base-Base interactions energy: -30.935 where: short stacking energy: -27.147 Base-Backbone interact. energy: -0.500 local terms energy: -95.484518 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: 9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -486.599698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.599698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.599698 (E_RNA) where: Base-Base interactions energy: -330.644 where: short stacking energy: -140.993 Base-Backbone interact. energy: 0.496 local terms energy: -156.451083 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -481.805917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.805917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.805917 (E_RNA) where: Base-Base interactions energy: -329.112 where: short stacking energy: -139.195 Base-Backbone interact. energy: -0.330 local terms energy: -152.364352 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -454.918525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.918525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.918525 (E_RNA) where: Base-Base interactions energy: -301.762 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.277 local terms energy: -152.879025 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -35.018 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -437.394062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.394062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.394062 (E_RNA) where: Base-Base interactions energy: -289.605 where: short stacking energy: -113.990 Base-Backbone interact. energy: -1.100 local terms energy: -146.688716 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -429.949509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.949509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.949509 (E_RNA) where: Base-Base interactions energy: -286.295 where: short stacking energy: -125.233 Base-Backbone interact. energy: -2.787 local terms energy: -140.867584 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -342.143074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.143074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.143074 (E_RNA) where: Base-Base interactions energy: -216.742 where: short stacking energy: -87.715 Base-Backbone interact. energy: -0.248 local terms energy: -125.153321 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -374.176817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.176817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.176817 (E_RNA) where: Base-Base interactions energy: -242.966 where: short stacking energy: -115.281 Base-Backbone interact. energy: -0.302 local terms energy: -130.908182 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -182.802885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.802885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.802885 (E_RNA) where: Base-Base interactions energy: -101.084 where: short stacking energy: -59.591 Base-Backbone interact. energy: -0.407 local terms energy: -81.311690 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -146.783946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.783946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.783946 (E_RNA) where: Base-Base interactions energy: -75.043 where: short stacking energy: -45.291 Base-Backbone interact. energy: -0.961 local terms energy: -70.779508 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: 7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -131.512774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.512774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.512774 (E_RNA) where: Base-Base interactions energy: -61.046 where: short stacking energy: -30.083 Base-Backbone interact. energy: 0.438 local terms energy: -70.904946 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -34.125 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: 10.783 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: 9 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -485.005759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.005759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.005759 (E_RNA) where: Base-Base interactions energy: -324.419 where: short stacking energy: -137.855 Base-Backbone interact. energy: -1.086 local terms energy: -159.500340 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -43.249 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: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -464.761926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.761926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.761926 (E_RNA) where: Base-Base interactions energy: -309.344 where: short stacking energy: -132.923 Base-Backbone interact. energy: -0.223 local terms energy: -155.194995 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -460.965007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.965007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.965007 (E_RNA) where: Base-Base interactions energy: -304.679 where: short stacking energy: -132.474 Base-Backbone interact. energy: -0.184 local terms energy: -156.102198 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -454.899035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.899035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.899035 (E_RNA) where: Base-Base interactions energy: -322.430 where: short stacking energy: -139.944 Base-Backbone interact. energy: 0.162 local terms energy: -132.630220 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -35.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -446.778464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.778464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.778464 (E_RNA) where: Base-Base interactions energy: -308.955 where: short stacking energy: -132.319 Base-Backbone interact. energy: -1.005 local terms energy: -136.818159 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -42.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -341.180268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.180268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.180268 (E_RNA) where: Base-Base interactions energy: -221.375 where: short stacking energy: -103.942 Base-Backbone interact. energy: 1.597 local terms energy: -121.401645 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -339.297971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.297971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.297971 (E_RNA) where: Base-Base interactions energy: -219.830 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.159 local terms energy: -119.308457 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -28.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -151.838770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.838770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.838770 (E_RNA) where: Base-Base interactions energy: -73.279 where: short stacking energy: -28.122 Base-Backbone interact. energy: 0.420 local terms energy: -78.980352 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: 7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -161.931140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.931140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.931140 (E_RNA) where: Base-Base interactions energy: -56.770 where: short stacking energy: -40.857 Base-Backbone interact. energy: 0.988 local terms energy: -106.149066 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -3.926 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -131.837914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.837914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.837914 (E_RNA) where: Base-Base interactions energy: -41.505 where: short stacking energy: -33.075 Base-Backbone interact. energy: -0.628 local terms energy: -89.704762 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -1.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -488.929473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.929473 (E_RNA) where: Base-Base interactions energy: -332.595 where: short stacking energy: -140.293 Base-Backbone interact. energy: -0.995 local terms energy: -155.340187 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -40.898 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: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -477.646382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.646382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.646382 (E_RNA) where: Base-Base interactions energy: -325.756 where: short stacking energy: -132.663 Base-Backbone interact. energy: -1.876 local terms energy: -150.014722 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -473.469017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.469017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.469017 (E_RNA) where: Base-Base interactions energy: -316.562 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.709 local terms energy: -156.197750 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -453.330278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.330278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.330278 (E_RNA) where: Base-Base interactions energy: -305.229 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.287 local terms energy: -147.813878 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -38.380 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: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -432.058197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.058197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.058197 (E_RNA) where: Base-Base interactions energy: -300.192 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.176 local terms energy: -131.690137 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.960 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: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -358.483867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.483867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.483867 (E_RNA) where: Base-Base interactions energy: -240.430 where: short stacking energy: -108.342 Base-Backbone interact. energy: -0.460 local terms energy: -117.593562 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -318.027261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.027261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.027261 (E_RNA) where: Base-Base interactions energy: -204.751 where: short stacking energy: -90.894 Base-Backbone interact. energy: -0.408 local terms energy: -112.868172 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -18.813 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: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -165.033027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.033027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.033027 (E_RNA) where: Base-Base interactions energy: -81.043 where: short stacking energy: -53.415 Base-Backbone interact. energy: -0.658 local terms energy: -83.332395 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -3.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -148.666180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.666180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.666180 (E_RNA) where: Base-Base interactions energy: -45.653 where: short stacking energy: -35.553 Base-Backbone interact. energy: -2.148 local terms energy: -100.864901 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: 0.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -140.513246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.513246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.513246 (E_RNA) where: Base-Base interactions energy: -53.276 where: short stacking energy: -48.302 Base-Backbone interact. energy: 0.706 local terms energy: -87.943644 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -489.762494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.762494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.762494 (E_RNA) where: Base-Base interactions energy: -333.362 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.096 local terms energy: -156.304765 where: bonds (distance) C4'-P energy: -32.055 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -476.700149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.700149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.700149 (E_RNA) where: Base-Base interactions energy: -323.069 where: short stacking energy: -134.911 Base-Backbone interact. energy: 0.555 local terms energy: -154.185388 where: bonds (distance) C4'-P energy: -30.989 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -42.287 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -461.334043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.334043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.334043 (E_RNA) where: Base-Base interactions energy: -307.590 where: short stacking energy: -137.382 Base-Backbone interact. energy: -0.672 local terms energy: -153.071795 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -44.630 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: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -460.399962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.399962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.399962 (E_RNA) where: Base-Base interactions energy: -327.382 where: short stacking energy: -135.845 Base-Backbone interact. energy: 0.120 local terms energy: -133.137655 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -437.150316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.150316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.150316 (E_RNA) where: Base-Base interactions energy: -287.728 where: short stacking energy: -136.388 Base-Backbone interact. energy: 0.923 local terms energy: -150.345889 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -40.649 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: 42 Temperature: 1.150000 Total energy: -353.117211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.117211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.117211 (E_RNA) where: Base-Base interactions energy: -222.530 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.026 local terms energy: -130.560717 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -322.083554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.083554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.083554 (E_RNA) where: Base-Base interactions energy: -194.352 where: short stacking energy: -88.531 Base-Backbone interact. energy: -0.518 local terms energy: -127.213158 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -25.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -149.540088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.540088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.540088 (E_RNA) where: Base-Base interactions energy: -60.407 where: short stacking energy: -36.313 Base-Backbone interact. energy: -0.439 local terms energy: -88.694449 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: 10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -144.298913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.298913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.298913 (E_RNA) where: Base-Base interactions energy: -51.533 where: short stacking energy: -45.053 Base-Backbone interact. energy: 0.185 local terms energy: -92.950574 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -0.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -135.202870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.202870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.202870 (E_RNA) where: Base-Base interactions energy: -53.173 where: short stacking energy: -42.326 Base-Backbone interact. energy: -0.506 local terms energy: -81.523919 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -9.939 tors. eta vs tors. theta energy: 5.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -486.739222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.739222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.739222 (E_RNA) where: Base-Base interactions energy: -337.042 where: short stacking energy: -149.058 Base-Backbone interact. energy: 0.020 local terms energy: -149.716869 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -38.946 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: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -486.555579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.555579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.555579 (E_RNA) where: Base-Base interactions energy: -329.917 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.604 local terms energy: -156.035042 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -44.137 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -467.873441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.873441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.873441 (E_RNA) where: Base-Base interactions energy: -320.823 where: short stacking energy: -129.978 Base-Backbone interact. energy: -0.402 local terms energy: -146.647844 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -452.642818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.642818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.642818 (E_RNA) where: Base-Base interactions energy: -307.211 where: short stacking energy: -133.557 Base-Backbone interact. energy: -1.033 local terms energy: -144.398486 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -456.440852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.440852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.440852 (E_RNA) where: Base-Base interactions energy: -322.600 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.273 local terms energy: -133.567389 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -359.994497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994497 (E_RNA) where: Base-Base interactions energy: -226.667 where: short stacking energy: -116.278 Base-Backbone interact. energy: -1.271 local terms energy: -132.056390 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -320.013695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.013695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.013695 (E_RNA) where: Base-Base interactions energy: -204.104 where: short stacking energy: -88.137 Base-Backbone interact. energy: 3.645 local terms energy: -119.554201 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -21.064 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: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -148.155993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.155993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.155993 (E_RNA) where: Base-Base interactions energy: -57.885 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.515 local terms energy: -89.755743 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: 1.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -134.891137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.891137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.891137 (E_RNA) where: Base-Base interactions energy: -57.753 where: short stacking energy: -56.422 Base-Backbone interact. energy: -0.357 local terms energy: -76.781046 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -7.013 tors. eta vs tors. theta energy: -1.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -135.430472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.430472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.430472 (E_RNA) where: Base-Base interactions energy: -42.780 where: short stacking energy: -35.744 Base-Backbone interact. energy: -0.217 local terms energy: -92.433737 where: bonds (distance) C4'-P energy: -35.961 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -479.183321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.183321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.183321 (E_RNA) where: Base-Base interactions energy: -320.952 where: short stacking energy: -130.951 Base-Backbone interact. energy: -0.320 local terms energy: -157.911755 where: bonds (distance) C4'-P energy: -31.810 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -41.966 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: 2, replica: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -487.641929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.641929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.641929 (E_RNA) where: Base-Base interactions energy: -331.977 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.215 local terms energy: -155.449923 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -41.827 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -445.978245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.978245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.978245 (E_RNA) where: Base-Base interactions energy: -290.258 where: short stacking energy: -123.794 Base-Backbone interact. energy: -0.277 local terms energy: -155.443373 where: bonds (distance) C4'-P energy: -32.618 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -35.325 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: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -447.992716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.992716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.992716 (E_RNA) where: Base-Base interactions energy: -308.067 where: short stacking energy: -131.229 Base-Backbone interact. energy: -0.068 local terms energy: -139.858179 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -39.199 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -438.439451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.439451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.439451 (E_RNA) where: Base-Base interactions energy: -298.933 where: short stacking energy: -113.813 Base-Backbone interact. energy: -0.660 local terms energy: -138.847256 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -13.116 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: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -356.902719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.902719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.902719 (E_RNA) where: Base-Base interactions energy: -226.829 where: short stacking energy: -107.155 Base-Backbone interact. energy: -0.383 local terms energy: -129.690704 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -31.481 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -317.176048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.176048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.176048 (E_RNA) where: Base-Base interactions energy: -204.188 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.315 local terms energy: -112.673445 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -177.327753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.327753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.327753 (E_RNA) where: Base-Base interactions energy: -89.641 where: short stacking energy: -57.998 Base-Backbone interact. energy: 2.029 local terms energy: -89.716429 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -1.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -146.836314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.836314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.836314 (E_RNA) where: Base-Base interactions energy: -57.565 where: short stacking energy: -44.340 Base-Backbone interact. energy: -1.919 local terms energy: -87.352104 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -2.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -133.204413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.204413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.204413 (E_RNA) where: Base-Base interactions energy: -41.110 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.406 local terms energy: -91.688411 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -483.822914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.822914 (E_RNA) where: Base-Base interactions energy: -331.266 where: short stacking energy: -132.909 Base-Backbone interact. energy: -0.633 local terms energy: -151.923661 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -497.139723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.139723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.139723 (E_RNA) where: Base-Base interactions energy: -330.687 where: short stacking energy: -146.984 Base-Backbone interact. energy: -0.147 local terms energy: -166.305218 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -43.469 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -443.595100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.595100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.595100 (E_RNA) where: Base-Base interactions energy: -304.164 where: short stacking energy: -131.688 Base-Backbone interact. energy: 0.374 local terms energy: -139.804317 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -36.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -453.601309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.601309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.601309 (E_RNA) where: Base-Base interactions energy: -300.044 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.567 local terms energy: -152.990540 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -416.015055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.015055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.015055 (E_RNA) where: Base-Base interactions energy: -269.738 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.208 local terms energy: -146.069209 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -33.268 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: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -349.172903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.172903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.172903 (E_RNA) where: Base-Base interactions energy: -220.600 where: short stacking energy: -101.838 Base-Backbone interact. energy: -0.487 local terms energy: -128.085797 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -278.026776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.026776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.026776 (E_RNA) where: Base-Base interactions energy: -167.376 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.186 local terms energy: -110.465161 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -176.130556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.130556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.130556 (E_RNA) where: Base-Base interactions energy: -82.788 where: short stacking energy: -49.002 Base-Backbone interact. energy: 0.795 local terms energy: -94.137735 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -171.502786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.502786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.502786 (E_RNA) where: Base-Base interactions energy: -76.609 where: short stacking energy: -51.603 Base-Backbone interact. energy: -0.409 local terms energy: -94.484725 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -4.048 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: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -137.578712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.578712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.578712 (E_RNA) where: Base-Base interactions energy: -45.209 where: short stacking energy: -44.147 Base-Backbone interact. energy: -0.028 local terms energy: -92.341900 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -495.190040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.190040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.190040 (E_RNA) where: Base-Base interactions energy: -343.610 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.140 local terms energy: -151.439928 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -42.352 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -475.026401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.026401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.026401 (E_RNA) where: Base-Base interactions energy: -327.583 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.101 local terms energy: -147.342408 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.252 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: 46 Temperature: 1.000000 Total energy: -488.875143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.875143 (E_RNA) where: Base-Base interactions energy: -323.104 where: short stacking energy: -139.108 Base-Backbone interact. energy: -3.038 local terms energy: -162.733209 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -33.050 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -441.488717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.488717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.488717 (E_RNA) where: Base-Base interactions energy: -311.859 where: short stacking energy: -128.317 Base-Backbone interact. energy: -0.112 local terms energy: -129.518446 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -420.505794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.505794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.505794 (E_RNA) where: Base-Base interactions energy: -282.880 where: short stacking energy: -133.399 Base-Backbone interact. energy: 0.139 local terms energy: -137.764853 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -40.322 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: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -360.491626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.491626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.491626 (E_RNA) where: Base-Base interactions energy: -227.059 where: short stacking energy: -100.304 Base-Backbone interact. energy: 0.392 local terms energy: -133.824681 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -335.878536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.878536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.878536 (E_RNA) where: Base-Base interactions energy: -217.827 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.803 local terms energy: -117.248326 where: bonds (distance) C4'-P energy: -27.417 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -155.401101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.401101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.401101 (E_RNA) where: Base-Base interactions energy: -71.818 where: short stacking energy: -63.633 Base-Backbone interact. energy: 0.486 local terms energy: -84.068826 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -138.410076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.410076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.410076 (E_RNA) where: Base-Base interactions energy: -53.141 where: short stacking energy: -50.031 Base-Backbone interact. energy: -0.305 local terms energy: -84.964457 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -2.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -134.356631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.356631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.356631 (E_RNA) where: Base-Base interactions energy: -47.175 where: short stacking energy: -40.426 Base-Backbone interact. energy: -0.091 local terms energy: -87.090957 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: 2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -498.358276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.358276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358276 (E_RNA) where: Base-Base interactions energy: -336.470 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.100 local terms energy: -161.788993 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -43.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -505.158110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.158110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.158110 (E_RNA) where: Base-Base interactions energy: -350.287 where: short stacking energy: -153.050 Base-Backbone interact. energy: -1.016 local terms energy: -153.855351 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -47.253 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: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -476.539971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.539971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539971 (E_RNA) where: Base-Base interactions energy: -311.781 where: short stacking energy: -126.887 Base-Backbone interact. energy: -0.304 local terms energy: -164.455197 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -34.359 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -42.325 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: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -454.809033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.809033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.809033 (E_RNA) where: Base-Base interactions energy: -313.502 where: short stacking energy: -140.329 Base-Backbone interact. energy: -0.317 local terms energy: -140.989886 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -42.078 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: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -417.796634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.796634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.796634 (E_RNA) where: Base-Base interactions energy: -272.921 where: short stacking energy: -127.890 Base-Backbone interact. energy: -1.912 local terms energy: -142.963918 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -355.626438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.626438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.626438 (E_RNA) where: Base-Base interactions energy: -230.302 where: short stacking energy: -106.841 Base-Backbone interact. energy: -0.346 local terms energy: -124.978145 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -347.301923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.301923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.301923 (E_RNA) where: Base-Base interactions energy: -229.736 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.281 local terms energy: -117.285216 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -160.498053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.498053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.498053 (E_RNA) where: Base-Base interactions energy: -57.007 where: short stacking energy: -46.202 Base-Backbone interact. energy: -0.503 local terms energy: -102.988382 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: 0.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -170.607427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.607427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.607427 (E_RNA) where: Base-Base interactions energy: -68.155 where: short stacking energy: -36.242 Base-Backbone interact. energy: -0.914 local terms energy: -101.538844 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -3.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -139.159750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.159750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.159750 (E_RNA) where: Base-Base interactions energy: -51.170 where: short stacking energy: -43.565 Base-Backbone interact. energy: 0.417 local terms energy: -88.406275 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: 5.042 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -508.649390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.649390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.649390 (E_RNA) where: Base-Base interactions energy: -345.998 where: short stacking energy: -136.390 Base-Backbone interact. energy: -1.458 local terms energy: -161.193460 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -490.085537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.085537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.085537 (E_RNA) where: Base-Base interactions energy: -333.143 where: short stacking energy: -136.203 Base-Backbone interact. energy: -0.822 local terms energy: -156.120045 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -35.668 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -45.829 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -448.256430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.256430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.256430 (E_RNA) where: Base-Base interactions energy: -297.933 where: short stacking energy: -130.435 Base-Backbone interact. energy: -0.238 local terms energy: -150.085462 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -442.305934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.305934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.305934 (E_RNA) where: Base-Base interactions energy: -302.024 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.685 local terms energy: -139.597283 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -416.991879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.991879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.991879 (E_RNA) where: Base-Base interactions energy: -276.245 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.509 local terms energy: -140.237771 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -364.562949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.562949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.562949 (E_RNA) where: Base-Base interactions energy: -229.800 where: short stacking energy: -103.081 Base-Backbone interact. energy: -0.988 local terms energy: -133.774996 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -24.448 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -344.914347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.914347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.914347 (E_RNA) where: Base-Base interactions energy: -223.813 where: short stacking energy: -103.055 Base-Backbone interact. energy: -0.548 local terms energy: -120.553055 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -161.774471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.774471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.774471 (E_RNA) where: Base-Base interactions energy: -56.436 where: short stacking energy: -55.507 Base-Backbone interact. energy: 0.305 local terms energy: -105.643138 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -10.698 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: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -137.891588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.891588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.891588 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -41.759 Base-Backbone interact. energy: 1.329 local terms energy: -95.840795 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -8.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -147.011649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.011649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.011649 (E_RNA) where: Base-Base interactions energy: -46.346 where: short stacking energy: -36.731 Base-Backbone interact. energy: 0.307 local terms energy: -100.973477 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -511.348545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.348545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.348545 (E_RNA) where: Base-Base interactions energy: -342.976 where: short stacking energy: -156.348 Base-Backbone interact. energy: 0.970 local terms energy: -169.342809 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -44.554 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: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -482.114387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.114387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.114387 (E_RNA) where: Base-Base interactions energy: -319.984 where: short stacking energy: -140.959 Base-Backbone interact. energy: -0.170 local terms energy: -161.960036 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -45.384 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: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -479.311122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.311122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.311122 (E_RNA) where: Base-Base interactions energy: -323.303 where: short stacking energy: -150.174 Base-Backbone interact. energy: -0.285 local terms energy: -155.723682 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -449.043074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.043074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.043074 (E_RNA) where: Base-Base interactions energy: -305.479 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.828 local terms energy: -142.735912 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -33.278 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -420.549791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.549791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.549791 (E_RNA) where: Base-Base interactions energy: -279.281 where: short stacking energy: -134.583 Base-Backbone interact. energy: -0.391 local terms energy: -140.878716 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -32.824 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -35.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -367.301183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.301183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.301183 (E_RNA) where: Base-Base interactions energy: -242.392 where: short stacking energy: -119.861 Base-Backbone interact. energy: -0.346 local terms energy: -124.562501 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -15.017 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -352.310740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.310740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.310740 (E_RNA) where: Base-Base interactions energy: -225.656 where: short stacking energy: -109.349 Base-Backbone interact. energy: -0.213 local terms energy: -126.441237 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -160.235127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.235127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.235127 (E_RNA) where: Base-Base interactions energy: -64.553 where: short stacking energy: -49.544 Base-Backbone interact. energy: 0.421 local terms energy: -96.103665 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -150.773172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.773172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.773172 (E_RNA) where: Base-Base interactions energy: -52.560 where: short stacking energy: -45.750 Base-Backbone interact. energy: 4.683 local terms energy: -102.895915 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -132.325711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.325711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.325711 (E_RNA) where: Base-Base interactions energy: -66.647 where: short stacking energy: -28.344 Base-Backbone interact. energy: 0.057 local terms energy: -65.735874 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: 6.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -492.766865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.766865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.766865 (E_RNA) where: Base-Base interactions energy: -333.270 where: short stacking energy: -147.217 Base-Backbone interact. energy: 1.009 local terms energy: -160.505908 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -42.530 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: 2, replica: 4 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -494.195711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.195711 (E_RNA) where: Base-Base interactions energy: -333.004 where: short stacking energy: -144.373 Base-Backbone interact. energy: -1.202 local terms energy: -159.990444 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.872 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: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -480.599461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.599461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.599461 (E_RNA) where: Base-Base interactions energy: -319.054 where: short stacking energy: -143.557 Base-Backbone interact. energy: -0.082 local terms energy: -161.463765 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -44.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -440.269846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.269846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.269846 (E_RNA) where: Base-Base interactions energy: -305.827 where: short stacking energy: -122.016 Base-Backbone interact. energy: 1.197 local terms energy: -135.640035 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -32.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -418.653778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.653778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.653778 (E_RNA) where: Base-Base interactions energy: -275.681 where: short stacking energy: -113.640 Base-Backbone interact. energy: -0.137 local terms energy: -142.836073 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -34.154 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -346.984983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.984983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.984983 (E_RNA) where: Base-Base interactions energy: -206.767 where: short stacking energy: -108.847 Base-Backbone interact. energy: -0.172 local terms energy: -140.046549 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -34.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -337.144508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.144508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.144508 (E_RNA) where: Base-Base interactions energy: -219.430 where: short stacking energy: -102.181 Base-Backbone interact. energy: -0.487 local terms energy: -117.227157 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -31.396 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: 50 Temperature: 1.250000 Total energy: -152.178990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.178990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.178990 (E_RNA) where: Base-Base interactions energy: -64.026 where: short stacking energy: -51.824 Base-Backbone interact. energy: 2.720 local terms energy: -90.872714 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -147.470123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.470123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.470123 (E_RNA) where: Base-Base interactions energy: -50.163 where: short stacking energy: -47.189 Base-Backbone interact. energy: -0.338 local terms energy: -96.969006 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -138.245865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.245865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.245865 (E_RNA) where: Base-Base interactions energy: -44.401 where: short stacking energy: -38.144 Base-Backbone interact. energy: -0.425 local terms energy: -93.419946 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -34.973 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: 0.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -492.370886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.370886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.370886 (E_RNA) where: Base-Base interactions energy: -347.800 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.089 local terms energy: -144.481526 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -478.999144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.999144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.999144 (E_RNA) where: Base-Base interactions energy: -328.987 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.222 local terms energy: -149.790607 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -465.109499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.109499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.109499 (E_RNA) where: Base-Base interactions energy: -305.753 where: short stacking energy: -134.299 Base-Backbone interact. energy: 2.006 local terms energy: -161.362792 where: bonds (distance) C4'-P energy: -34.401 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -40.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -428.373878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.373878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.373878 (E_RNA) where: Base-Base interactions energy: -284.741 where: short stacking energy: -125.385 Base-Backbone interact. energy: 1.548 local terms energy: -145.181017 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -37.734 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -435.184854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.184854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.184854 (E_RNA) where: Base-Base interactions energy: -286.761 where: short stacking energy: -104.435 Base-Backbone interact. energy: 1.605 local terms energy: -150.029106 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -376.912362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.912362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.912362 (E_RNA) where: Base-Base interactions energy: -244.356 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.252 local terms energy: -132.304793 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.584 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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -338.569784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.569784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.569784 (E_RNA) where: Base-Base interactions energy: -208.094 where: short stacking energy: -103.064 Base-Backbone interact. energy: -1.089 local terms energy: -129.387188 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -32.388 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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -146.790918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.790918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.790918 (E_RNA) where: Base-Base interactions energy: -55.455 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.269 local terms energy: -91.067107 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: 3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -151.261011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.261011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.261011 (E_RNA) where: Base-Base interactions energy: -48.119 where: short stacking energy: -47.300 Base-Backbone interact. energy: -0.544 local terms energy: -102.597862 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -175.757609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.757609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.757609 (E_RNA) where: Base-Base interactions energy: -84.362 where: short stacking energy: -61.035 Base-Backbone interact. energy: -0.153 local terms energy: -91.242060 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -12.983 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: 9 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -498.237533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.237533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.237533 (E_RNA) where: Base-Base interactions energy: -344.520 where: short stacking energy: -149.343 Base-Backbone interact. energy: -0.133 local terms energy: -153.584848 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -475.862200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.862200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.862200 (E_RNA) where: Base-Base interactions energy: -317.608 where: short stacking energy: -142.557 Base-Backbone interact. energy: -0.597 local terms energy: -157.657366 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -27.519 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -484.835700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.835700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.835700 (E_RNA) where: Base-Base interactions energy: -338.784 where: short stacking energy: -143.559 Base-Backbone interact. energy: -0.826 local terms energy: -145.226032 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -451.731148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.731148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.731148 (E_RNA) where: Base-Base interactions energy: -299.820 where: short stacking energy: -136.422 Base-Backbone interact. energy: 0.152 local terms energy: -152.063144 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -39.371 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: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -409.507459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.507459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.507459 (E_RNA) where: Base-Base interactions energy: -281.443 where: short stacking energy: -115.431 Base-Backbone interact. energy: -0.851 local terms energy: -127.214050 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -356.415436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.415436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.415436 (E_RNA) where: Base-Base interactions energy: -229.692 where: short stacking energy: -120.919 Base-Backbone interact. energy: 4.069 local terms energy: -130.792376 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.044 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -346.957328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.957328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.957328 (E_RNA) where: Base-Base interactions energy: -207.054 where: short stacking energy: -97.408 Base-Backbone interact. energy: -0.607 local terms energy: -139.296396 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -149.736657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.736657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.736657 (E_RNA) where: Base-Base interactions energy: -62.869 where: short stacking energy: -33.023 Base-Backbone interact. energy: -0.917 local terms energy: -85.950002 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: 5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -137.150105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.150105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.150105 (E_RNA) where: Base-Base interactions energy: -53.136 where: short stacking energy: -46.101 Base-Backbone interact. energy: 1.171 local terms energy: -85.184348 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: 2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -133.883280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.883280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.883280 (E_RNA) where: Base-Base interactions energy: -32.618 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.260 local terms energy: -101.005326 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: 0.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -507.333832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.333832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.333832 (E_RNA) where: Base-Base interactions energy: -354.620 where: short stacking energy: -149.504 Base-Backbone interact. energy: -0.163 local terms energy: -152.551399 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -493.499136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.499136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.499136 (E_RNA) where: Base-Base interactions energy: -348.410 where: short stacking energy: -145.236 Base-Backbone interact. energy: -1.625 local terms energy: -143.464809 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -43.140 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -479.235661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.235661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.235661 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.262 local terms energy: -152.240373 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -447.138003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.138003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.138003 (E_RNA) where: Base-Base interactions energy: -305.128 where: short stacking energy: -128.254 Base-Backbone interact. energy: -0.162 local terms energy: -141.847797 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -428.487556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.487556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.487556 (E_RNA) where: Base-Base interactions energy: -280.822 where: short stacking energy: -124.192 Base-Backbone interact. energy: -0.676 local terms energy: -146.989567 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -39.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -368.557115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.557115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.557115 (E_RNA) where: Base-Base interactions energy: -214.900 where: short stacking energy: -104.786 Base-Backbone interact. energy: -0.488 local terms energy: -153.169355 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -38.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -326.443227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.443227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.443227 (E_RNA) where: Base-Base interactions energy: -206.319 where: short stacking energy: -100.263 Base-Backbone interact. energy: -0.582 local terms energy: -119.543076 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -21.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -168.874923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.874923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.874923 (E_RNA) where: Base-Base interactions energy: -67.932 where: short stacking energy: -44.382 Base-Backbone interact. energy: -2.062 local terms energy: -98.880608 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -133.828943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.828943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.828943 (E_RNA) where: Base-Base interactions energy: -54.628 where: short stacking energy: -43.900 Base-Backbone interact. energy: 4.085 local terms energy: -83.285581 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -133.446663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.446663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.446663 (E_RNA) where: Base-Base interactions energy: -54.730 where: short stacking energy: -27.132 Base-Backbone interact. energy: -0.913 local terms energy: -77.803827 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -33.145 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: 8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -507.944512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.944512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.944512 (E_RNA) where: Base-Base interactions energy: -332.398 where: short stacking energy: -148.115 Base-Backbone interact. energy: -0.455 local terms energy: -175.091383 where: bonds (distance) C4'-P energy: -32.432 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -486.611406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.611406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611406 (E_RNA) where: Base-Base interactions energy: -322.348 where: short stacking energy: -136.764 Base-Backbone interact. energy: -0.191 local terms energy: -164.072355 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -488.019141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.019141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.019141 (E_RNA) where: Base-Base interactions energy: -334.764 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.145 local terms energy: -153.109933 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -469.431645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.431645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.431645 (E_RNA) where: Base-Base interactions energy: -323.239 where: short stacking energy: -131.063 Base-Backbone interact. energy: -0.025 local terms energy: -146.167091 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -42.736 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -424.844894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.844894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.844894 (E_RNA) where: Base-Base interactions energy: -288.188 where: short stacking energy: -129.505 Base-Backbone interact. energy: -1.173 local terms energy: -135.484120 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -39.262 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: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -351.695472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.695472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.695472 (E_RNA) where: Base-Base interactions energy: -218.691 where: short stacking energy: -98.372 Base-Backbone interact. energy: -0.078 local terms energy: -132.926327 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -333.175653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.175653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175653 (E_RNA) where: Base-Base interactions energy: -210.507 where: short stacking energy: -96.793 Base-Backbone interact. energy: -0.880 local terms energy: -121.788544 where: bonds (distance) C4'-P energy: -34.707 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -24.602 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -173.730710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.730710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.730710 (E_RNA) where: Base-Base interactions energy: -80.907 where: short stacking energy: -41.478 Base-Backbone interact. energy: -0.736 local terms energy: -92.087364 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -6.223 tors. eta vs tors. theta energy: 1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -146.852084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.852084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.852084 (E_RNA) where: Base-Base interactions energy: -68.073 where: short stacking energy: -44.504 Base-Backbone interact. energy: 1.143 local terms energy: -79.922916 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: 7.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -143.358271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.358271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.358271 (E_RNA) where: Base-Base interactions energy: -55.483 where: short stacking energy: -34.229 Base-Backbone interact. energy: -2.573 local terms energy: -85.302657 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -4.914 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: 55 Temperature: 0.900000 Total energy: -508.591095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.591095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.591095 (E_RNA) where: Base-Base interactions energy: -344.502 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.436 local terms energy: -163.652750 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -48.282 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: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -495.882107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.882107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.882107 (E_RNA) where: Base-Base interactions energy: -335.173 where: short stacking energy: -141.169 Base-Backbone interact. energy: -1.258 local terms energy: -159.450655 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -34.388 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -479.949882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.949882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.949882 (E_RNA) where: Base-Base interactions energy: -336.033 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.331 local terms energy: -143.586108 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -459.380556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.380556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.380556 (E_RNA) where: Base-Base interactions energy: -311.771 where: short stacking energy: -137.194 Base-Backbone interact. energy: -0.049 local terms energy: -147.561164 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -425.075589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.075589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.075589 (E_RNA) where: Base-Base interactions energy: -285.783 where: short stacking energy: -127.747 Base-Backbone interact. energy: -0.557 local terms energy: -138.735977 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -41.034 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -343.268745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.268745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.268745 (E_RNA) where: Base-Base interactions energy: -205.331 where: short stacking energy: -100.116 Base-Backbone interact. energy: -0.271 local terms energy: -137.666799 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -29.390 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: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -345.253680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.253680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.253680 (E_RNA) where: Base-Base interactions energy: -217.991 where: short stacking energy: -103.427 Base-Backbone interact. energy: -0.292 local terms energy: -126.971093 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -20.203 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: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -183.901644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.901644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.901644 (E_RNA) where: Base-Base interactions energy: -90.003 where: short stacking energy: -54.597 Base-Backbone interact. energy: 0.635 local terms energy: -94.533686 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -0.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -146.990016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.990016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.990016 (E_RNA) where: Base-Base interactions energy: -57.654 where: short stacking energy: -47.565 Base-Backbone interact. energy: 2.349 local terms energy: -91.684937 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -31.222 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -1.871 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: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -136.388045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.388045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.388045 (E_RNA) where: Base-Base interactions energy: -42.764 where: short stacking energy: -33.384 Base-Backbone interact. energy: 1.418 local terms energy: -95.042483 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -2.942 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: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -505.739234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.739234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.739234 (E_RNA) where: Base-Base interactions energy: -347.386 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.151 local terms energy: -158.203059 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -504.065788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.065788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.065788 (E_RNA) where: Base-Base interactions energy: -338.792 where: short stacking energy: -155.547 Base-Backbone interact. energy: -2.771 local terms energy: -162.502435 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -35.755 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -502.755145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.755145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.755145 (E_RNA) where: Base-Base interactions energy: -340.618 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.753 local terms energy: -161.383519 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -36.394 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -41.760 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: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -458.207587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.207587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.207587 (E_RNA) where: Base-Base interactions energy: -311.361 where: short stacking energy: -139.106 Base-Backbone interact. energy: -0.071 local terms energy: -146.774932 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -432.768426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.768426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.768426 (E_RNA) where: Base-Base interactions energy: -296.039 where: short stacking energy: -128.197 Base-Backbone interact. energy: -0.600 local terms energy: -136.129588 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.714 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: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -369.131278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.131278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.131278 (E_RNA) where: Base-Base interactions energy: -223.574 where: short stacking energy: -103.146 Base-Backbone interact. energy: -0.780 local terms energy: -144.777389 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -34.029 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: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -334.387998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.387998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.387998 (E_RNA) where: Base-Base interactions energy: -206.234 where: short stacking energy: -98.150 Base-Backbone interact. energy: 0.453 local terms energy: -128.607246 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -24.346 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: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -158.716408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.716408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.716408 (E_RNA) where: Base-Base interactions energy: -77.038 where: short stacking energy: -51.437 Base-Backbone interact. energy: 0.286 local terms energy: -81.964675 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -4.049 tors. eta vs tors. theta energy: -2.518 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: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -161.925592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.925592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.925592 (E_RNA) where: Base-Base interactions energy: -51.938 where: short stacking energy: -44.509 Base-Backbone interact. energy: 1.322 local terms energy: -111.310433 where: bonds (distance) C4'-P energy: -35.633 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -10.760 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: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -149.979386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.979386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.979386 (E_RNA) where: Base-Base interactions energy: -56.600 where: short stacking energy: -46.929 Base-Backbone interact. energy: -0.386 local terms energy: -92.993455 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: 4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -509.651506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.651506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.651506 (E_RNA) where: Base-Base interactions energy: -352.754 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.148 local terms energy: -156.748817 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -42.310 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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -497.303521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.303521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.303521 (E_RNA) where: Base-Base interactions energy: -342.758 where: short stacking energy: -148.270 Base-Backbone interact. energy: -0.968 local terms energy: -153.578074 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -33.384 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -44.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -492.847271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847271 (E_RNA) where: Base-Base interactions energy: -333.222 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.524 local terms energy: -159.100571 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -437.041110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.041110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.041110 (E_RNA) where: Base-Base interactions energy: -295.613 where: short stacking energy: -127.490 Base-Backbone interact. energy: -1.390 local terms energy: -140.037403 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -424.744658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.744658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.744658 (E_RNA) where: Base-Base interactions energy: -269.272 where: short stacking energy: -126.045 Base-Backbone interact. energy: -0.391 local terms energy: -155.082184 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -39.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -354.342066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.342066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.342066 (E_RNA) where: Base-Base interactions energy: -232.534 where: short stacking energy: -93.337 Base-Backbone interact. energy: 1.038 local terms energy: -122.846006 where: bonds (distance) C4'-P energy: -30.622 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -288.835792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.835792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.835792 (E_RNA) where: Base-Base interactions energy: -177.481 where: short stacking energy: -90.397 Base-Backbone interact. energy: 2.187 local terms energy: -113.542348 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -17.070 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -146.981019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.981019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.981019 (E_RNA) where: Base-Base interactions energy: -44.877 where: short stacking energy: -39.957 Base-Backbone interact. energy: 2.130 local terms energy: -104.234239 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -142.617935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.617935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.617935 (E_RNA) where: Base-Base interactions energy: -52.078 where: short stacking energy: -40.159 Base-Backbone interact. energy: -0.224 local terms energy: -90.316273 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: 3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -148.384680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.384680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.384680 (E_RNA) where: Base-Base interactions energy: -50.912 where: short stacking energy: -46.889 Base-Backbone interact. energy: -0.477 local terms energy: -96.994820 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -4.199 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -507.318213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.318213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318213 (E_RNA) where: Base-Base interactions energy: -367.653 where: short stacking energy: -146.587 Base-Backbone interact. energy: 0.526 local terms energy: -140.191541 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -40.173 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: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -503.176400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.176400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.176400 (E_RNA) where: Base-Base interactions energy: -350.005 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.115 local terms energy: -153.056118 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -492.777342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.777342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.777342 (E_RNA) where: Base-Base interactions energy: -332.785 where: short stacking energy: -122.679 Base-Backbone interact. energy: -1.473 local terms energy: -158.519530 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -31.096 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -40.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -430.268754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.268754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.268754 (E_RNA) where: Base-Base interactions energy: -293.117 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.714 local terms energy: -136.437584 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.638 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: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -416.030871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.030871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.030871 (E_RNA) where: Base-Base interactions energy: -282.338 where: short stacking energy: -130.339 Base-Backbone interact. energy: -0.344 local terms energy: -133.348407 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -354.899801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.899801 (E_RNA) where: Base-Base interactions energy: -213.363 where: short stacking energy: -105.057 Base-Backbone interact. energy: -0.688 local terms energy: -140.848973 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -33.719 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -293.887048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.887048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.887048 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.444 local terms energy: -122.711159 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -166.696598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.696598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.696598 (E_RNA) where: Base-Base interactions energy: -67.357 where: short stacking energy: -53.496 Base-Backbone interact. energy: -0.441 local terms energy: -98.898315 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -24.136 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -148.389273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.389273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.389273 (E_RNA) where: Base-Base interactions energy: -43.183 where: short stacking energy: -40.676 Base-Backbone interact. energy: -0.962 local terms energy: -104.243795 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -3.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -149.558386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.558386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.558386 (E_RNA) where: Base-Base interactions energy: -44.164 where: short stacking energy: -44.581 Base-Backbone interact. energy: -1.154 local terms energy: -104.240360 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -9.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -512.699568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.699568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.699568 (E_RNA) where: Base-Base interactions energy: -356.575 where: short stacking energy: -136.698 Base-Backbone interact. energy: 0.893 local terms energy: -157.017123 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -492.127136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.127136 (E_RNA) where: Base-Base interactions energy: -333.805 where: short stacking energy: -135.542 Base-Backbone interact. energy: -0.198 local terms energy: -158.123926 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -43.656 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: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -465.247665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.247665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.247665 (E_RNA) where: Base-Base interactions energy: -315.700 where: short stacking energy: -132.248 Base-Backbone interact. energy: -0.332 local terms energy: -149.216162 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -418.504184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.504184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.504184 (E_RNA) where: Base-Base interactions energy: -282.879 where: short stacking energy: -113.218 Base-Backbone interact. energy: -0.841 local terms energy: -134.783709 where: bonds (distance) C4'-P energy: -31.031 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -32.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -414.143914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.143914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.143914 (E_RNA) where: Base-Base interactions energy: -269.201 where: short stacking energy: -113.973 Base-Backbone interact. energy: 2.623 local terms energy: -147.566120 where: bonds (distance) C4'-P energy: -29.844 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -20.969 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -357.146806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.146806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.146806 (E_RNA) where: Base-Base interactions energy: -225.461 where: short stacking energy: -97.047 Base-Backbone interact. energy: -0.008 local terms energy: -131.677872 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -17.378 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -294.154962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.154962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.154962 (E_RNA) where: Base-Base interactions energy: -172.815 where: short stacking energy: -86.400 Base-Backbone interact. energy: -0.636 local terms energy: -120.703892 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -170.379197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.379197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.379197 (E_RNA) where: Base-Base interactions energy: -73.559 where: short stacking energy: -55.502 Base-Backbone interact. energy: -0.624 local terms energy: -96.196197 where: bonds (distance) C4'-P energy: -33.666 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: 0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -145.397371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.397371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.397371 (E_RNA) where: Base-Base interactions energy: -51.266 where: short stacking energy: -42.020 Base-Backbone interact. energy: -1.117 local terms energy: -93.013594 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -0.423 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: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -135.776802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.776802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.776802 (E_RNA) where: Base-Base interactions energy: -51.581 where: short stacking energy: -46.335 Base-Backbone interact. energy: 1.803 local terms energy: -85.998669 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: 0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -506.741812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.741812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741812 (E_RNA) where: Base-Base interactions energy: -346.180 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.558 local terms energy: -160.003684 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -42.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -477.294205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.294205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.294205 (E_RNA) where: Base-Base interactions energy: -334.751 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.413 local terms energy: -142.130380 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -41.678 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: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -471.539806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.539806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.539806 (E_RNA) where: Base-Base interactions energy: -309.725 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.718 local terms energy: -161.096260 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -455.977981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.977981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.977981 (E_RNA) where: Base-Base interactions energy: -313.629 where: short stacking energy: -122.396 Base-Backbone interact. energy: 0.340 local terms energy: -142.688254 where: bonds (distance) C4'-P energy: -33.720 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -408.585904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.585904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.585904 (E_RNA) where: Base-Base interactions energy: -275.698 where: short stacking energy: -137.242 Base-Backbone interact. energy: -0.036 local terms energy: -132.852236 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -43.142 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -366.314862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.314862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.314862 (E_RNA) where: Base-Base interactions energy: -236.902 where: short stacking energy: -105.009 Base-Backbone interact. energy: 0.381 local terms energy: -129.793307 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -288.010829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.010829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.010829 (E_RNA) where: Base-Base interactions energy: -153.321 where: short stacking energy: -83.588 Base-Backbone interact. energy: -0.841 local terms energy: -133.849264 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -35.713 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -24.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -140.685714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.685714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.685714 (E_RNA) where: Base-Base interactions energy: -51.309 where: short stacking energy: -47.428 Base-Backbone interact. energy: -1.243 local terms energy: -88.132876 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: 0.008 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: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -170.608306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.608306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.608306 (E_RNA) where: Base-Base interactions energy: -76.700 where: short stacking energy: -44.399 Base-Backbone interact. energy: 0.214 local terms energy: -94.122645 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: 2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -141.774335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.774335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.774335 (E_RNA) where: Base-Base interactions energy: -56.156 where: short stacking energy: -35.983 Base-Backbone interact. energy: -0.334 local terms energy: -85.283579 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -9.595 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: 1, replica: 9 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -497.731438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.731438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.731438 (E_RNA) where: Base-Base interactions energy: -337.585 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.726 local terms energy: -159.420050 where: bonds (distance) C4'-P energy: -34.909 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -42.843 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -477.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.586368 (E_RNA) where: Base-Base interactions energy: -319.309 where: short stacking energy: -139.175 Base-Backbone interact. energy: 0.695 local terms energy: -158.972522 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -38.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -474.370830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.370830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.370830 (E_RNA) where: Base-Base interactions energy: -317.769 where: short stacking energy: -138.061 Base-Backbone interact. energy: -0.263 local terms energy: -156.339113 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -430.069693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.069693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.069693 (E_RNA) where: Base-Base interactions energy: -283.509 where: short stacking energy: -132.094 Base-Backbone interact. energy: 1.315 local terms energy: -147.876309 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -38.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -434.421178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.421178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.421178 (E_RNA) where: Base-Base interactions energy: -301.946 where: short stacking energy: -118.332 Base-Backbone interact. energy: -0.318 local terms energy: -132.156353 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -35.143 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -342.005668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.005668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.005668 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -105.788 Base-Backbone interact. energy: -0.363 local terms energy: -125.241560 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -31.844 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -261.596397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.596397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.596397 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -88.794 Base-Backbone interact. energy: -0.121 local terms energy: -104.621682 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -17.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -204.161521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.161521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.161521 (E_RNA) where: Base-Base interactions energy: -100.457 where: short stacking energy: -56.996 Base-Backbone interact. energy: -0.646 local terms energy: -103.057616 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -28.698 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -138.598490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.598490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.598490 (E_RNA) where: Base-Base interactions energy: -52.836 where: short stacking energy: -30.928 Base-Backbone interact. energy: -0.771 local terms energy: -84.991488 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: 3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -143.610652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.610652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.610652 (E_RNA) where: Base-Base interactions energy: -48.485 where: short stacking energy: -48.382 Base-Backbone interact. energy: -0.158 local terms energy: -94.968294 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.807 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -482.356274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.356274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.356274 (E_RNA) where: Base-Base interactions energy: -325.941 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.278 local terms energy: -156.136498 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -477.230120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.230120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.230120 (E_RNA) where: Base-Base interactions energy: -319.677 where: short stacking energy: -132.223 Base-Backbone interact. energy: -0.229 local terms energy: -157.324419 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -40.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -472.154097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.154097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.154097 (E_RNA) where: Base-Base interactions energy: -323.261 where: short stacking energy: -125.127 Base-Backbone interact. energy: -0.082 local terms energy: -148.810690 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -40.547 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -412.733953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.733953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.733953 (E_RNA) where: Base-Base interactions energy: -268.786 where: short stacking energy: -130.133 Base-Backbone interact. energy: 2.248 local terms energy: -146.196493 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -36.765 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -425.754195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.754195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.754195 (E_RNA) where: Base-Base interactions energy: -295.927 where: short stacking energy: -131.832 Base-Backbone interact. energy: -0.124 local terms energy: -129.703206 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -353.392606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.392606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.392606 (E_RNA) where: Base-Base interactions energy: -213.305 where: short stacking energy: -107.906 Base-Backbone interact. energy: -0.634 local terms energy: -139.454247 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -31.681 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: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -270.211995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.211995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.211995 (E_RNA) where: Base-Base interactions energy: -171.348 where: short stacking energy: -94.006 Base-Backbone interact. energy: -0.732 local terms energy: -98.131682 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -153.617657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.617657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.617657 (E_RNA) where: Base-Base interactions energy: -48.740 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.064 local terms energy: -104.814016 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -8.077 tors. eta vs tors. theta energy: -14.862 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -145.943072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.943072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.943072 (E_RNA) where: Base-Base interactions energy: -61.001 where: short stacking energy: -38.196 Base-Backbone interact. energy: 1.503 local terms energy: -86.445460 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -0.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -126.909902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.909902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.909902 (E_RNA) where: Base-Base interactions energy: -42.578 where: short stacking energy: -40.314 Base-Backbone interact. energy: -0.765 local terms energy: -83.567220 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -479.902489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.902489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.902489 (E_RNA) where: Base-Base interactions energy: -317.714 where: short stacking energy: -146.443 Base-Backbone interact. energy: -1.214 local terms energy: -160.974330 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -483.911248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.911248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.911248 (E_RNA) where: Base-Base interactions energy: -337.223 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.237 local terms energy: -146.451280 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -43.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -457.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.437585 (E_RNA) where: Base-Base interactions energy: -315.012 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.691 local terms energy: -141.734478 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -34.660 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: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -430.340651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.340651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.340651 (E_RNA) where: Base-Base interactions energy: -295.221 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.736 local terms energy: -134.383660 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -432.603112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.603112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.603112 (E_RNA) where: Base-Base interactions energy: -293.897 where: short stacking energy: -120.578 Base-Backbone interact. energy: -0.471 local terms energy: -138.235001 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -32.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -356.491308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.491308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.491308 (E_RNA) where: Base-Base interactions energy: -222.683 where: short stacking energy: -97.670 Base-Backbone interact. energy: -0.519 local terms energy: -133.289135 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -30.805 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -285.818974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.818974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.818974 (E_RNA) where: Base-Base interactions energy: -169.368 where: short stacking energy: -88.572 Base-Backbone interact. energy: 0.820 local terms energy: -117.270478 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -23.271 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: 10 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -147.468847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.468847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.468847 (E_RNA) where: Base-Base interactions energy: -53.452 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.818 local terms energy: -93.198296 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -149.337756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.337756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.337756 (E_RNA) where: Base-Base interactions energy: -61.999 where: short stacking energy: -53.249 Base-Backbone interact. energy: -0.704 local terms energy: -86.634702 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -142.632602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.632602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.632602 (E_RNA) where: Base-Base interactions energy: -62.625 where: short stacking energy: -35.392 Base-Backbone interact. energy: -0.421 local terms energy: -79.586277 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: 2.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -504.615874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.615874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.615874 (E_RNA) where: Base-Base interactions energy: -343.728 where: short stacking energy: -146.041 Base-Backbone interact. energy: -0.858 local terms energy: -160.029676 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -459.222873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.222873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.222873 (E_RNA) where: Base-Base interactions energy: -308.634 where: short stacking energy: -124.891 Base-Backbone interact. energy: -0.212 local terms energy: -150.376944 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -462.319423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.319423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.319423 (E_RNA) where: Base-Base interactions energy: -307.610 where: short stacking energy: -123.097 Base-Backbone interact. energy: -0.555 local terms energy: -154.154643 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -33.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -440.126942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.126942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.126942 (E_RNA) where: Base-Base interactions energy: -297.223 where: short stacking energy: -131.055 Base-Backbone interact. energy: -0.706 local terms energy: -142.197909 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -439.842127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.842127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.842127 (E_RNA) where: Base-Base interactions energy: -299.321 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.097 local terms energy: -140.423720 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -30.778 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: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -332.035575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.035575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.035575 (E_RNA) where: Base-Base interactions energy: -203.852 where: short stacking energy: -92.492 Base-Backbone interact. energy: -0.662 local terms energy: -127.522050 where: bonds (distance) C4'-P energy: -32.942 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -294.025634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.025634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.025634 (E_RNA) where: Base-Base interactions energy: -169.435 where: short stacking energy: -87.317 Base-Backbone interact. energy: -0.208 local terms energy: -124.382312 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -15.948 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: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -156.623140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.623140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.623140 (E_RNA) where: Base-Base interactions energy: -53.291 where: short stacking energy: -43.383 Base-Backbone interact. energy: -0.356 local terms energy: -102.976226 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -6.936 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: 9, replica: 1 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -141.619496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.619496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.619496 (E_RNA) where: Base-Base interactions energy: -63.602 where: short stacking energy: -40.891 Base-Backbone interact. energy: 2.071 local terms energy: -80.088013 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: 6.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -130.989909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.989909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.989909 (E_RNA) where: Base-Base interactions energy: -51.808 where: short stacking energy: -25.655 Base-Backbone interact. energy: -0.271 local terms energy: -78.910242 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: 1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -509.969902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.969902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.969902 (E_RNA) where: Base-Base interactions energy: -345.796 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.077 local terms energy: -164.097500 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -484.233007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.233007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.233007 (E_RNA) where: Base-Base interactions energy: -329.459 where: short stacking energy: -143.539 Base-Backbone interact. energy: -0.599 local terms energy: -154.175182 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -464.827706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.827706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.827706 (E_RNA) where: Base-Base interactions energy: -313.491 where: short stacking energy: -129.875 Base-Backbone interact. energy: -0.236 local terms energy: -151.100772 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -38.907 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: 65 Temperature: 1.050000 Total energy: -458.245508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.245508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.245508 (E_RNA) where: Base-Base interactions energy: -308.692 where: short stacking energy: -132.341 Base-Backbone interact. energy: -0.459 local terms energy: -149.094048 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -441.240035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.240035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.240035 (E_RNA) where: Base-Base interactions energy: -300.992 where: short stacking energy: -128.451 Base-Backbone interact. energy: 2.145 local terms energy: -142.392429 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -340.956173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.956173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.956173 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -100.312 Base-Backbone interact. energy: -0.288 local terms energy: -131.620395 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -289.035829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.035829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.035829 (E_RNA) where: Base-Base interactions energy: -160.703 where: short stacking energy: -84.888 Base-Backbone interact. energy: 0.653 local terms energy: -128.985565 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -15.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -150.985999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.985999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.985999 (E_RNA) where: Base-Base interactions energy: -66.501 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.309 local terms energy: -84.175654 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -8.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -141.777248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.777248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.777248 (E_RNA) where: Base-Base interactions energy: -46.470 where: short stacking energy: -44.554 Base-Backbone interact. energy: -0.196 local terms energy: -95.111618 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: 1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -182.722740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.722740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.722740 (E_RNA) where: Base-Base interactions energy: -94.790 where: short stacking energy: -53.638 Base-Backbone interact. energy: -0.412 local terms energy: -87.520876 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -2.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -480.504926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.504926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.504926 (E_RNA) where: Base-Base interactions energy: -317.461 where: short stacking energy: -138.162 Base-Backbone interact. energy: -0.091 local terms energy: -162.952871 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -46.117 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: 9 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -496.739500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.739500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.739500 (E_RNA) where: Base-Base interactions energy: -335.209 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.227 local terms energy: -161.303152 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -468.425200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.425200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.425200 (E_RNA) where: Base-Base interactions energy: -317.455 where: short stacking energy: -136.882 Base-Backbone interact. energy: -0.315 local terms energy: -150.655733 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -442.339175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.339175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.339175 (E_RNA) where: Base-Base interactions energy: -293.169 where: short stacking energy: -128.256 Base-Backbone interact. energy: 2.804 local terms energy: -151.974933 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -464.442119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.442119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.442119 (E_RNA) where: Base-Base interactions energy: -323.542 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.079 local terms energy: -140.820905 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -355.233366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.233366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.233366 (E_RNA) where: Base-Base interactions energy: -211.213 where: short stacking energy: -94.907 Base-Backbone interact. energy: -1.146 local terms energy: -142.874577 where: bonds (distance) C4'-P energy: -32.925 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -271.575524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.575524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.575524 (E_RNA) where: Base-Base interactions energy: -161.360 where: short stacking energy: -83.668 Base-Backbone interact. energy: -0.286 local terms energy: -109.929637 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -32.918 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -163.745454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.745454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.745454 (E_RNA) where: Base-Base interactions energy: -67.324 where: short stacking energy: -56.147 Base-Backbone interact. energy: -0.765 local terms energy: -95.656203 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -139.171305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.171305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.171305 (E_RNA) where: Base-Base interactions energy: -59.937 where: short stacking energy: -40.363 Base-Backbone interact. energy: 1.308 local terms energy: -80.542672 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -138.263273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.263273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.263273 (E_RNA) where: Base-Base interactions energy: -70.898 where: short stacking energy: -48.955 Base-Backbone interact. energy: 0.901 local terms energy: -68.266251 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: 2.284 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: 67 Temperature: 0.900000 Total energy: -478.399017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.399017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.399017 (E_RNA) where: Base-Base interactions energy: -326.167 where: short stacking energy: -132.756 Base-Backbone interact. energy: 1.443 local terms energy: -153.674830 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -37.460 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -33.515 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: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -490.980752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.980752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.980752 (E_RNA) where: Base-Base interactions energy: -323.204 where: short stacking energy: -140.560 Base-Backbone interact. energy: -0.517 local terms energy: -167.259645 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -38.049 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -45.327 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: 67 Temperature: 1.000000 Total energy: -475.836141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.836141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.836141 (E_RNA) where: Base-Base interactions energy: -330.501 where: short stacking energy: -134.728 Base-Backbone interact. energy: -0.469 local terms energy: -144.866367 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -43.254 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: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -479.891210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.891210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.891210 (E_RNA) where: Base-Base interactions energy: -338.090 where: short stacking energy: -140.784 Base-Backbone interact. energy: 0.000 local terms energy: -141.801404 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -442.453710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.453710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.453710 (E_RNA) where: Base-Base interactions energy: -302.492 where: short stacking energy: -119.062 Base-Backbone interact. energy: 0.422 local terms energy: -140.383008 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -362.551182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.551182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.551182 (E_RNA) where: Base-Base interactions energy: -229.461 where: short stacking energy: -113.679 Base-Backbone interact. energy: -0.479 local terms energy: -132.610699 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -35.687 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -28.576 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: 67 Temperature: 1.200000 Total energy: -269.733147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.733147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.733147 (E_RNA) where: Base-Base interactions energy: -169.588 where: short stacking energy: -67.508 Base-Backbone interact. energy: 0.748 local terms energy: -100.893051 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -15.832 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: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -199.320231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.320231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.320231 (E_RNA) where: Base-Base interactions energy: -107.168 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.053 local terms energy: -92.098918 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -13.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -143.101605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.101605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.101605 (E_RNA) where: Base-Base interactions energy: -55.665 where: short stacking energy: -49.267 Base-Backbone interact. energy: -0.372 local terms energy: -87.064613 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -14.184 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -133.811866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.811866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.811866 (E_RNA) where: Base-Base interactions energy: -36.518 where: short stacking energy: -28.344 Base-Backbone interact. energy: -0.878 local terms energy: -96.416220 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: 4.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -489.740933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.740933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.740933 (E_RNA) where: Base-Base interactions energy: -339.990 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.258 local terms energy: -149.492348 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -34.873 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -481.017971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.017971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.017971 (E_RNA) where: Base-Base interactions energy: -318.596 where: short stacking energy: -145.944 Base-Backbone interact. energy: -0.140 local terms energy: -162.281264 where: bonds (distance) C4'-P energy: -34.498 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -491.597399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.597399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.597399 (E_RNA) where: Base-Base interactions energy: -334.725 where: short stacking energy: -146.333 Base-Backbone interact. energy: -0.147 local terms energy: -156.724834 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -44.857 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: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -474.605744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.605744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.605744 (E_RNA) where: Base-Base interactions energy: -324.889 where: short stacking energy: -139.334 Base-Backbone interact. energy: -0.422 local terms energy: -149.294534 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -434.833478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.833478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.833478 (E_RNA) where: Base-Base interactions energy: -290.378 where: short stacking energy: -124.889 Base-Backbone interact. energy: -0.033 local terms energy: -144.421879 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -37.546 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: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -369.373413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.373413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.373413 (E_RNA) where: Base-Base interactions energy: -226.103 where: short stacking energy: -103.313 Base-Backbone interact. energy: -0.073 local terms energy: -143.197058 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -241.587152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.587152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.587152 (E_RNA) where: Base-Base interactions energy: -128.558 where: short stacking energy: -64.286 Base-Backbone interact. energy: -2.398 local terms energy: -110.631296 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -200.544326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.544326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.544326 (E_RNA) where: Base-Base interactions energy: -107.901 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.635 local terms energy: -92.008588 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -6.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -134.567049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.567049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.567049 (E_RNA) where: Base-Base interactions energy: -42.954 where: short stacking energy: -41.025 Base-Backbone interact. energy: -0.383 local terms energy: -91.229992 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -138.366815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.366815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.366815 (E_RNA) where: Base-Base interactions energy: -32.418 where: short stacking energy: -24.788 Base-Backbone interact. energy: -1.382 local terms energy: -104.567043 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -6.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -489.420302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.420302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.420302 (E_RNA) where: Base-Base interactions energy: -325.830 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.338 local terms energy: -163.252344 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -44.754 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -485.733732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.733732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.733732 (E_RNA) where: Base-Base interactions energy: -324.427 where: short stacking energy: -140.260 Base-Backbone interact. energy: -0.283 local terms energy: -161.024345 where: bonds (distance) C4'-P energy: -33.224 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -40.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -471.843432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.843432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.843432 (E_RNA) where: Base-Base interactions energy: -325.408 where: short stacking energy: -134.972 Base-Backbone interact. energy: -0.343 local terms energy: -146.092643 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -451.226733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.226733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.226733 (E_RNA) where: Base-Base interactions energy: -307.088 where: short stacking energy: -131.030 Base-Backbone interact. energy: -0.351 local terms energy: -143.787733 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -41.055 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -455.320689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.320689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.320689 (E_RNA) where: Base-Base interactions energy: -313.672 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.788 local terms energy: -140.860258 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -37.538 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: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -365.774263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.774263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.774263 (E_RNA) where: Base-Base interactions energy: -228.472 where: short stacking energy: -97.572 Base-Backbone interact. energy: -1.491 local terms energy: -135.811486 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -30.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -252.023408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.023408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.023408 (E_RNA) where: Base-Base interactions energy: -137.060 where: short stacking energy: -78.205 Base-Backbone interact. energy: -0.699 local terms energy: -114.263844 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -195.795781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.795781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.795781 (E_RNA) where: Base-Base interactions energy: -97.185 where: short stacking energy: -54.431 Base-Backbone interact. energy: -0.182 local terms energy: -98.429129 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -154.311442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.311442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.311442 (E_RNA) where: Base-Base interactions energy: -49.096 where: short stacking energy: -39.114 Base-Backbone interact. energy: -0.388 local terms energy: -104.826816 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -8.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -138.208196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.208196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.208196 (E_RNA) where: Base-Base interactions energy: -48.569 where: short stacking energy: -43.096 Base-Backbone interact. energy: -0.412 local terms energy: -89.227829 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: 3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -491.104971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.104971 (E_RNA) where: Base-Base interactions energy: -340.847 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.192 local terms energy: -150.065754 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -472.721448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.721448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.721448 (E_RNA) where: Base-Base interactions energy: -315.931 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.291 local terms energy: -156.499466 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -37.993 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -41.961 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: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -462.410605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.410605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.410605 (E_RNA) where: Base-Base interactions energy: -323.576 where: short stacking energy: -127.115 Base-Backbone interact. energy: -0.246 local terms energy: -138.588023 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -472.536340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.536340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.536340 (E_RNA) where: Base-Base interactions energy: -321.467 where: short stacking energy: -140.994 Base-Backbone interact. energy: 0.546 local terms energy: -151.614804 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -44.858 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -435.501962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.501962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.501962 (E_RNA) where: Base-Base interactions energy: -305.979 where: short stacking energy: -138.167 Base-Backbone interact. energy: 0.178 local terms energy: -129.701709 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -41.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -371.370847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.370847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.370847 (E_RNA) where: Base-Base interactions energy: -243.158 where: short stacking energy: -116.367 Base-Backbone interact. energy: 2.207 local terms energy: -130.419273 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -34.633 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: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -201.967631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.967631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.967631 (E_RNA) where: Base-Base interactions energy: -88.720 where: short stacking energy: -41.813 Base-Backbone interact. energy: -1.282 local terms energy: -111.965467 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -222.252292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252292 (E_RNA) where: Base-Base interactions energy: -117.125 where: short stacking energy: -67.314 Base-Backbone interact. energy: 1.418 local terms energy: -106.545797 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -140.562939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.562939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.562939 (E_RNA) where: Base-Base interactions energy: -53.256 where: short stacking energy: -42.907 Base-Backbone interact. energy: -0.813 local terms energy: -86.493106 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -33.427 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: 1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -123.897892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.897892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.897892 (E_RNA) where: Base-Base interactions energy: -41.260 where: short stacking energy: -39.977 Base-Backbone interact. energy: 0.298 local terms energy: -82.936528 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -492.801368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.801368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.801368 (E_RNA) where: Base-Base interactions energy: -325.732 where: short stacking energy: -142.434 Base-Backbone interact. energy: -1.731 local terms energy: -165.337784 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -40.887 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -488.703883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.703883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.703883 (E_RNA) where: Base-Base interactions energy: -348.186 where: short stacking energy: -138.538 Base-Backbone interact. energy: -0.392 local terms energy: -140.125948 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -469.514386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.514386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.514386 (E_RNA) where: Base-Base interactions energy: -310.618 where: short stacking energy: -136.831 Base-Backbone interact. energy: -0.038 local terms energy: -158.858580 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -34.438 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -42.436 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -460.641507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.641507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.641507 (E_RNA) where: Base-Base interactions energy: -309.324 where: short stacking energy: -134.544 Base-Backbone interact. energy: -0.366 local terms energy: -150.951446 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -459.647846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.647846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.647846 (E_RNA) where: Base-Base interactions energy: -315.999 where: short stacking energy: -136.611 Base-Backbone interact. energy: -0.621 local terms energy: -143.028195 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -35.251 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: 71 Temperature: 1.150000 Total energy: -366.138696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.138696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.138696 (E_RNA) where: Base-Base interactions energy: -232.210 where: short stacking energy: -97.868 Base-Backbone interact. energy: 0.619 local terms energy: -134.547361 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -32.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -211.736007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.736007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.736007 (E_RNA) where: Base-Base interactions energy: -106.670 where: short stacking energy: -62.901 Base-Backbone interact. energy: 2.333 local terms energy: -107.398654 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -9.044 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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -228.547577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.547577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.547577 (E_RNA) where: Base-Base interactions energy: -121.413 where: short stacking energy: -61.301 Base-Backbone interact. energy: -0.820 local terms energy: -106.315471 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -139.582501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.582501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.582501 (E_RNA) where: Base-Base interactions energy: -42.197 where: short stacking energy: -40.761 Base-Backbone interact. energy: 1.824 local terms energy: -99.210396 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -4.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -139.926671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.926671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.926671 (E_RNA) where: Base-Base interactions energy: -54.661 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.063 local terms energy: -85.203295 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: 4.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -501.688389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.688389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.688389 (E_RNA) where: Base-Base interactions energy: -348.809 where: short stacking energy: -139.294 Base-Backbone interact. energy: 0.745 local terms energy: -153.624355 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -475.951134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.951134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.951134 (E_RNA) where: Base-Base interactions energy: -312.883 where: short stacking energy: -134.329 Base-Backbone interact. energy: 0.505 local terms energy: -163.573210 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -477.471118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.471118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.471118 (E_RNA) where: Base-Base interactions energy: -326.906 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.039 local terms energy: -150.526694 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -45.970 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: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -423.742780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.742780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.742780 (E_RNA) where: Base-Base interactions energy: -284.007 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.267 local terms energy: -139.469150 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -33.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -461.962365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.962365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962365 (E_RNA) where: Base-Base interactions energy: -310.317 where: short stacking energy: -131.717 Base-Backbone interact. energy: -0.115 local terms energy: -151.530326 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -30.606 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -38.913 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -357.849624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.849624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.849624 (E_RNA) where: Base-Base interactions energy: -214.423 where: short stacking energy: -105.148 Base-Backbone interact. energy: 0.476 local terms energy: -143.902126 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -174.358782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.358782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.358782 (E_RNA) where: Base-Base interactions energy: -70.753 where: short stacking energy: -57.375 Base-Backbone interact. energy: -0.099 local terms energy: -103.506441 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -15.833 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -202.418634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.418634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.418634 (E_RNA) where: Base-Base interactions energy: -118.864 where: short stacking energy: -61.016 Base-Backbone interact. energy: 0.220 local terms energy: -83.775099 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: 1.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -143.870197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.870197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.870197 (E_RNA) where: Base-Base interactions energy: -51.975 where: short stacking energy: -47.410 Base-Backbone interact. energy: 0.206 local terms energy: -92.100564 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -4.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -127.854356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.854356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.854356 (E_RNA) where: Base-Base interactions energy: -47.391 where: short stacking energy: -30.929 Base-Backbone interact. energy: 0.126 local terms energy: -80.589096 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -6.010 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -502.477970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.477970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477970 (E_RNA) where: Base-Base interactions energy: -349.534 where: short stacking energy: -140.573 Base-Backbone interact. energy: -0.930 local terms energy: -152.014147 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -40.870 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: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -494.624781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.624781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.624781 (E_RNA) where: Base-Base interactions energy: -325.792 where: short stacking energy: -135.836 Base-Backbone interact. energy: -0.419 local terms energy: -168.413561 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -37.335 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -44.359 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: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -460.713095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.713095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.713095 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -136.880 Base-Backbone interact. energy: -0.299 local terms energy: -144.200949 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -476.057483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.057483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.057483 (E_RNA) where: Base-Base interactions energy: -319.246 where: short stacking energy: -140.602 Base-Backbone interact. energy: -0.242 local terms energy: -156.569846 where: bonds (distance) C4'-P energy: -32.191 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -43.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -423.283096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.283096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.283096 (E_RNA) where: Base-Base interactions energy: -287.388 where: short stacking energy: -119.432 Base-Backbone interact. energy: -1.105 local terms energy: -134.790301 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -20.097 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: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -354.849365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.849365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.849365 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.842 local terms energy: -125.782643 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -234.137445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.137445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.137445 (E_RNA) where: Base-Base interactions energy: -133.744 where: short stacking energy: -78.500 Base-Backbone interact. energy: -0.436 local terms energy: -99.956547 where: bonds (distance) C4'-P energy: -30.671 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -16.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -168.783876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.783876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.783876 (E_RNA) where: Base-Base interactions energy: -61.164 where: short stacking energy: -60.829 Base-Backbone interact. energy: -0.138 local terms energy: -107.481588 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -5.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -141.214479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.214479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.214479 (E_RNA) where: Base-Base interactions energy: -51.724 where: short stacking energy: -42.352 Base-Backbone interact. energy: -0.168 local terms energy: -89.322166 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: 2.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -132.532744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.532744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.532744 (E_RNA) where: Base-Base interactions energy: -45.093 where: short stacking energy: -37.409 Base-Backbone interact. energy: -0.328 local terms energy: -87.111629 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.986 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: 1, replica: 9 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -505.982529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.982529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.982529 (E_RNA) where: Base-Base interactions energy: -350.343 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.143 local terms energy: -155.496502 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -41.128 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -487.408001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.408001 (E_RNA) where: Base-Base interactions energy: -331.741 where: short stacking energy: -144.262 Base-Backbone interact. energy: -0.897 local terms energy: -154.769527 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -461.460698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.460698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.460698 (E_RNA) where: Base-Base interactions energy: -318.234 where: short stacking energy: -132.762 Base-Backbone interact. energy: -0.298 local terms energy: -142.928027 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -462.187594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.187594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.187594 (E_RNA) where: Base-Base interactions energy: -308.235 where: short stacking energy: -141.521 Base-Backbone interact. energy: -0.011 local terms energy: -153.941684 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.062 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: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -430.652935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.652935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.652935 (E_RNA) where: Base-Base interactions energy: -282.136 where: short stacking energy: -128.972 Base-Backbone interact. energy: -0.696 local terms energy: -147.820909 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -348.506327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.506327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.506327 (E_RNA) where: Base-Base interactions energy: -224.928 where: short stacking energy: -110.035 Base-Backbone interact. energy: 1.799 local terms energy: -125.377868 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -239.492880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.492880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.492880 (E_RNA) where: Base-Base interactions energy: -135.357 where: short stacking energy: -68.262 Base-Backbone interact. energy: -0.157 local terms energy: -103.978685 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -16.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -173.503888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.503888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.503888 (E_RNA) where: Base-Base interactions energy: -83.395 where: short stacking energy: -51.084 Base-Backbone interact. energy: -0.377 local terms energy: -89.732223 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: 4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -140.360570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.360570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.360570 (E_RNA) where: Base-Base interactions energy: -40.505 where: short stacking energy: -36.072 Base-Backbone interact. energy: -0.706 local terms energy: -99.149937 where: bonds (distance) C4'-P energy: -32.797 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: 2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -149.106802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.106802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.106802 (E_RNA) where: Base-Base interactions energy: -53.460 where: short stacking energy: -53.256 Base-Backbone interact. energy: -0.328 local terms energy: -95.319097 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -13.897 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: 9 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -503.678749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.678749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.678749 (E_RNA) where: Base-Base interactions energy: -336.465 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.044 local terms energy: -167.169592 where: bonds (distance) C4'-P energy: -33.513 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -35.708 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -49.436 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -461.815998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.815998 (E_RNA) where: Base-Base interactions energy: -329.666 where: short stacking energy: -125.731 Base-Backbone interact. energy: 0.048 local terms energy: -132.198003 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -465.051407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.051407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.051407 (E_RNA) where: Base-Base interactions energy: -312.570 where: short stacking energy: -139.116 Base-Backbone interact. energy: -0.425 local terms energy: -152.056192 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -45.877 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: 75 Temperature: 1.050000 Total energy: -465.109922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.109922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.109922 (E_RNA) where: Base-Base interactions energy: -323.492 where: short stacking energy: -135.925 Base-Backbone interact. energy: 1.901 local terms energy: -143.519348 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -414.415412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.415412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.415412 (E_RNA) where: Base-Base interactions energy: -273.145 where: short stacking energy: -116.574 Base-Backbone interact. energy: 2.418 local terms energy: -143.688431 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -373.549415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.549415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.549415 (E_RNA) where: Base-Base interactions energy: -227.061 where: short stacking energy: -111.411 Base-Backbone interact. energy: -1.919 local terms energy: -144.569713 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -222.776383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.776383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.776383 (E_RNA) where: Base-Base interactions energy: -121.237 where: short stacking energy: -67.126 Base-Backbone interact. energy: -0.579 local terms energy: -100.959561 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -161.649550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.649550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.649550 (E_RNA) where: Base-Base interactions energy: -62.499 where: short stacking energy: -48.811 Base-Backbone interact. energy: 2.172 local terms energy: -101.322515 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -135.433785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.433785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.433785 (E_RNA) where: Base-Base interactions energy: -38.215 where: short stacking energy: -29.282 Base-Backbone interact. energy: -0.230 local terms energy: -96.988254 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: 3.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -147.020025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.020025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.020025 (E_RNA) where: Base-Base interactions energy: -61.025 where: short stacking energy: -40.211 Base-Backbone interact. energy: -0.956 local terms energy: -85.039332 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: 1.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -487.461483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.461483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.461483 (E_RNA) where: Base-Base interactions energy: -333.781 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.302 local terms energy: -153.378614 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -464.410509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.410509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.410509 (E_RNA) where: Base-Base interactions energy: -319.182 where: short stacking energy: -140.845 Base-Backbone interact. energy: -0.264 local terms energy: -144.964938 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -29.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -484.792105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.792105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.792105 (E_RNA) where: Base-Base interactions energy: -324.618 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.097 local terms energy: -160.077024 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -455.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.991846 (E_RNA) where: Base-Base interactions energy: -309.178 where: short stacking energy: -130.039 Base-Backbone interact. energy: 0.481 local terms energy: -147.294968 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -40.090 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: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -395.407658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.407658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.407658 (E_RNA) where: Base-Base interactions energy: -263.000 where: short stacking energy: -122.149 Base-Backbone interact. energy: 0.075 local terms energy: -132.482178 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -351.100597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.100597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.100597 (E_RNA) where: Base-Base interactions energy: -224.054 where: short stacking energy: -108.916 Base-Backbone interact. energy: -0.783 local terms energy: -126.263272 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -179.944265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.944265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.944265 (E_RNA) where: Base-Base interactions energy: -81.738 where: short stacking energy: -40.810 Base-Backbone interact. energy: 1.852 local terms energy: -100.058293 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.015 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -215.848314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.848314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.848314 (E_RNA) where: Base-Base interactions energy: -109.098 where: short stacking energy: -68.629 Base-Backbone interact. energy: 0.033 local terms energy: -106.783326 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -14.215 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: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -158.217822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.217822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.217822 (E_RNA) where: Base-Base interactions energy: -63.372 where: short stacking energy: -38.242 Base-Backbone interact. energy: -0.131 local terms energy: -94.715120 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -135.629018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.629018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.629018 (E_RNA) where: Base-Base interactions energy: -57.088 where: short stacking energy: -53.341 Base-Backbone interact. energy: 0.698 local terms energy: -79.238718 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -10.242 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -5.093 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: 9 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -501.174735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.174735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.174735 (E_RNA) where: Base-Base interactions energy: -339.979 where: short stacking energy: -151.883 Base-Backbone interact. energy: -0.135 local terms energy: -161.060693 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -37.649 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -47.450 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -497.978462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.978462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.978462 (E_RNA) where: Base-Base interactions energy: -339.491 where: short stacking energy: -149.598 Base-Backbone interact. energy: -0.077 local terms energy: -158.410384 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -467.001280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.001280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.001280 (E_RNA) where: Base-Base interactions energy: -315.725 where: short stacking energy: -125.001 Base-Backbone interact. energy: -0.303 local terms energy: -150.972833 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -457.426655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.426655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.426655 (E_RNA) where: Base-Base interactions energy: -299.459 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.012 local terms energy: -157.954883 where: bonds (distance) C4'-P energy: -32.084 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -43.705 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: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -416.440987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.440987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.440987 (E_RNA) where: Base-Base interactions energy: -280.318 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.191 local terms energy: -135.931518 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -33.535 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: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -359.952742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.952742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.952742 (E_RNA) where: Base-Base interactions energy: -222.250 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.509 local terms energy: -137.193707 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -33.921 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -18.213 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: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -185.957153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.957153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.957153 (E_RNA) where: Base-Base interactions energy: -98.951 where: short stacking energy: -42.130 Base-Backbone interact. energy: 0.353 local terms energy: -87.359712 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: 2.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -168.851763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.851763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.851763 (E_RNA) where: Base-Base interactions energy: -63.810 where: short stacking energy: -44.167 Base-Backbone interact. energy: -0.475 local terms energy: -104.566206 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -188.604996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.604996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.604996 (E_RNA) where: Base-Base interactions energy: -96.118 where: short stacking energy: -65.700 Base-Backbone interact. energy: 0.944 local terms energy: -93.430229 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -4.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -144.159267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.159267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.159267 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -41.060 Base-Backbone interact. energy: 1.138 local terms energy: -93.249680 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -2.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -496.298726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.298726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.298726 (E_RNA) where: Base-Base interactions energy: -339.003 where: short stacking energy: -156.661 Base-Backbone interact. energy: 1.035 local terms energy: -158.331158 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -491.107276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.107276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.107276 (E_RNA) where: Base-Base interactions energy: -342.978 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.004 local terms energy: -148.124859 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -50.158 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: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -466.134528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.134528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.134528 (E_RNA) where: Base-Base interactions energy: -311.865 where: short stacking energy: -146.163 Base-Backbone interact. energy: -1.390 local terms energy: -152.879507 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -43.309 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: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -449.468229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.468229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.468229 (E_RNA) where: Base-Base interactions energy: -308.123 where: short stacking energy: -125.264 Base-Backbone interact. energy: 0.493 local terms energy: -141.838285 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -35.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -437.411868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.411868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.411868 (E_RNA) where: Base-Base interactions energy: -293.586 where: short stacking energy: -126.704 Base-Backbone interact. energy: -0.025 local terms energy: -143.801401 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -34.700 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -349.336189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.336189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.336189 (E_RNA) where: Base-Base interactions energy: -214.885 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.622 local terms energy: -133.829869 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -13.405 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: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -174.655478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.655478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.655478 (E_RNA) where: Base-Base interactions energy: -70.276 where: short stacking energy: -56.627 Base-Backbone interact. energy: -0.054 local terms energy: -104.325622 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -13.243 tors. eta vs tors. theta energy: -10.726 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: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -158.991106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.991106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.991106 (E_RNA) where: Base-Base interactions energy: -61.901 where: short stacking energy: -50.562 Base-Backbone interact. energy: 0.185 local terms energy: -97.275585 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -145.444310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.444310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.444310 (E_RNA) where: Base-Base interactions energy: -59.015 where: short stacking energy: -34.022 Base-Backbone interact. energy: -1.215 local terms energy: -85.213815 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: 1.812 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: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -126.519971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.519971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.519971 (E_RNA) where: Base-Base interactions energy: -37.547 where: short stacking energy: -32.088 Base-Backbone interact. energy: -0.159 local terms energy: -88.813605 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -505.757802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.757802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.757802 (E_RNA) where: Base-Base interactions energy: -341.030 where: short stacking energy: -151.439 Base-Backbone interact. energy: -0.160 local terms energy: -164.568238 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -490.326377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.326377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.326377 (E_RNA) where: Base-Base interactions energy: -337.817 where: short stacking energy: -150.428 Base-Backbone interact. energy: -0.088 local terms energy: -152.421877 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -472.553702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.553702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.553702 (E_RNA) where: Base-Base interactions energy: -309.243 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.804 local terms energy: -162.507079 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -49.158 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: 79 Temperature: 1.050000 Total energy: -454.633624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.633624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.633624 (E_RNA) where: Base-Base interactions energy: -310.125 where: short stacking energy: -123.932 Base-Backbone interact. energy: 2.905 local terms energy: -147.414185 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -31.625 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -448.016445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.016445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.016445 (E_RNA) where: Base-Base interactions energy: -298.118 where: short stacking energy: -129.089 Base-Backbone interact. energy: -0.066 local terms energy: -149.832245 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -358.919908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.919908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.919908 (E_RNA) where: Base-Base interactions energy: -226.981 where: short stacking energy: -121.400 Base-Backbone interact. energy: -0.038 local terms energy: -131.901070 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -207.953541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.953541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.953541 (E_RNA) where: Base-Base interactions energy: -102.614 where: short stacking energy: -62.612 Base-Backbone interact. energy: -0.395 local terms energy: -104.943654 where: bonds (distance) C4'-P energy: -25.790 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -7.923 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: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -161.617857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.617857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.617857 (E_RNA) where: Base-Base interactions energy: -60.687 where: short stacking energy: -60.687 Base-Backbone interact. energy: -0.156 local terms energy: -100.774266 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -7.892 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: 1 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -143.484972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.484972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.484972 (E_RNA) where: Base-Base interactions energy: -41.548 where: short stacking energy: -36.124 Base-Backbone interact. energy: -0.296 local terms energy: -101.640387 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -1.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -145.618289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.618289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.618289 (E_RNA) where: Base-Base interactions energy: -54.389 where: short stacking energy: -27.082 Base-Backbone interact. energy: -0.191 local terms energy: -91.037714 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -15.049 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: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -502.809213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.809213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.809213 (E_RNA) where: Base-Base interactions energy: -336.439 where: short stacking energy: -149.443 Base-Backbone interact. energy: -0.173 local terms energy: -166.197086 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -46.944 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -484.420225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.420225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.420225 (E_RNA) where: Base-Base interactions energy: -321.425 where: short stacking energy: -146.150 Base-Backbone interact. energy: -0.956 local terms energy: -162.039892 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -36.116 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -448.841105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.841105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.841105 (E_RNA) where: Base-Base interactions energy: -305.507 where: short stacking energy: -133.238 Base-Backbone interact. energy: -0.156 local terms energy: -143.178295 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -33.563 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: 80 Temperature: 1.050000 Total energy: -453.243249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.243249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.243249 (E_RNA) where: Base-Base interactions energy: -302.528 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.490 local terms energy: -150.225880 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -440.242052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.242052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.242052 (E_RNA) where: Base-Base interactions energy: -283.440 where: short stacking energy: -126.912 Base-Backbone interact. energy: -0.647 local terms energy: -156.155398 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -350.607277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.607277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.607277 (E_RNA) where: Base-Base interactions energy: -215.791 where: short stacking energy: -112.821 Base-Backbone interact. energy: 1.790 local terms energy: -136.606049 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -18.501 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: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -168.275380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.275380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.275380 (E_RNA) where: Base-Base interactions energy: -61.282 where: short stacking energy: -55.003 Base-Backbone interact. energy: -0.014 local terms energy: -106.978650 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: 0.653 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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -157.012947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.012947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.012947 (E_RNA) where: Base-Base interactions energy: -65.348 where: short stacking energy: -30.745 Base-Backbone interact. energy: -0.448 local terms energy: -91.217587 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -141.354799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.354799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.354799 (E_RNA) where: Base-Base interactions energy: -70.362 where: short stacking energy: -55.285 Base-Backbone interact. energy: 1.592 local terms energy: -72.583970 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -138.385973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.385973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.385973 (E_RNA) where: Base-Base interactions energy: -43.395 where: short stacking energy: -40.923 Base-Backbone interact. energy: 0.053 local terms energy: -95.044609 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: 1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -502.569962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.569962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.569962 (E_RNA) where: Base-Base interactions energy: -333.867 where: short stacking energy: -145.465 Base-Backbone interact. energy: -1.671 local terms energy: -167.032598 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -43.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -490.902268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.902268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.902268 (E_RNA) where: Base-Base interactions energy: -341.315 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.497 local terms energy: -149.090817 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -45.523 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: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -457.717413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.717413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.717413 (E_RNA) where: Base-Base interactions energy: -310.365 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.196 local terms energy: -147.156383 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -453.645082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.645082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.645082 (E_RNA) where: Base-Base interactions energy: -309.284 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.184 local terms energy: -144.177303 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -40.058 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: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -452.425130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.425130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.425130 (E_RNA) where: Base-Base interactions energy: -307.180 where: short stacking energy: -138.166 Base-Backbone interact. energy: -0.741 local terms energy: -144.504614 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -41.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -357.989346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.989346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.989346 (E_RNA) where: Base-Base interactions energy: -238.243 where: short stacking energy: -105.493 Base-Backbone interact. energy: -0.387 local terms energy: -119.358694 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -31.027 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: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -158.919084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.919084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.919084 (E_RNA) where: Base-Base interactions energy: -66.192 where: short stacking energy: -53.576 Base-Backbone interact. energy: 0.012 local terms energy: -92.738581 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -174.597872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.597872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.597872 (E_RNA) where: Base-Base interactions energy: -77.236 where: short stacking energy: -42.807 Base-Backbone interact. energy: -0.519 local terms energy: -96.842869 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -8.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -149.959943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.959943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.959943 (E_RNA) where: Base-Base interactions energy: -45.597 where: short stacking energy: -36.157 Base-Backbone interact. energy: 1.119 local terms energy: -105.481923 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -3.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -140.492669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.492669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.492669 (E_RNA) where: Base-Base interactions energy: -45.518 where: short stacking energy: -45.439 Base-Backbone interact. energy: 2.727 local terms energy: -97.701373 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -6.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -507.224843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.224843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.224843 (E_RNA) where: Base-Base interactions energy: -352.592 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.503 local terms energy: -154.129082 where: bonds (distance) C4'-P energy: -32.748 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -488.458124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.458124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.458124 (E_RNA) where: Base-Base interactions energy: -326.081 where: short stacking energy: -149.048 Base-Backbone interact. energy: -0.244 local terms energy: -162.133442 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -45.843 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: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -449.583996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.583996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.583996 (E_RNA) where: Base-Base interactions energy: -305.956 where: short stacking energy: -130.105 Base-Backbone interact. energy: 0.432 local terms energy: -144.059891 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -38.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -453.065445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.065445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.065445 (E_RNA) where: Base-Base interactions energy: -309.390 where: short stacking energy: -129.281 Base-Backbone interact. energy: -0.681 local terms energy: -142.994729 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -40.926 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: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -444.715863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.715863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.715863 (E_RNA) where: Base-Base interactions energy: -295.952 where: short stacking energy: -128.910 Base-Backbone interact. energy: -0.202 local terms energy: -148.561098 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -405.018725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.018725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.018725 (E_RNA) where: Base-Base interactions energy: -272.180 where: short stacking energy: -126.052 Base-Backbone interact. energy: -0.138 local terms energy: -132.701188 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -37.354 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -178.608647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.608647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.608647 (E_RNA) where: Base-Base interactions energy: -90.672 where: short stacking energy: -53.735 Base-Backbone interact. energy: 0.022 local terms energy: -87.958229 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -162.214444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.214444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.214444 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -55.131 Base-Backbone interact. energy: -0.362 local terms energy: -99.128329 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -5.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -135.694186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.694186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.694186 (E_RNA) where: Base-Base interactions energy: -39.849 where: short stacking energy: -36.174 Base-Backbone interact. energy: -0.548 local terms energy: -95.297321 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -18.754 tors. eta vs tors. theta energy: 1.281 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: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -131.417154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.417154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.417154 (E_RNA) where: Base-Base interactions energy: -46.071 where: short stacking energy: -38.324 Base-Backbone interact. energy: -1.078 local terms energy: -84.267913 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: 0.578 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: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -501.230952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.230952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.230952 (E_RNA) where: Base-Base interactions energy: -339.704 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.074 local terms energy: -161.453402 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -40.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -461.847775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.847775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.847775 (E_RNA) where: Base-Base interactions energy: -303.798 where: short stacking energy: -130.366 Base-Backbone interact. energy: 3.788 local terms energy: -161.837514 where: bonds (distance) C4'-P energy: -31.792 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -43.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -485.802942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.802942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.802942 (E_RNA) where: Base-Base interactions energy: -326.059 where: short stacking energy: -142.347 Base-Backbone interact. energy: -0.446 local terms energy: -159.297793 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -46.599 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: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -458.642489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.642489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.642489 (E_RNA) where: Base-Base interactions energy: -315.124 where: short stacking energy: -130.186 Base-Backbone interact. energy: 0.880 local terms energy: -144.398567 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -43.515 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: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -433.951181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.951181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.951181 (E_RNA) where: Base-Base interactions energy: -309.504 where: short stacking energy: -137.736 Base-Backbone interact. energy: -0.794 local terms energy: -123.652966 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -37.589 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: 6, replica: 6 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -401.476784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.476784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.476784 (E_RNA) where: Base-Base interactions energy: -259.641 where: short stacking energy: -121.629 Base-Backbone interact. energy: 0.044 local terms energy: -141.880158 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -168.046593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.046593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.046593 (E_RNA) where: Base-Base interactions energy: -74.750 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.893 local terms energy: -92.402732 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -145.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.867806 (E_RNA) where: Base-Base interactions energy: -41.160 where: short stacking energy: -36.277 Base-Backbone interact. energy: 0.751 local terms energy: -105.458044 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -139.352026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.352026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.352026 (E_RNA) where: Base-Base interactions energy: -57.725 where: short stacking energy: -41.722 Base-Backbone interact. energy: 0.956 local terms energy: -82.583638 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: 7.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -146.350813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.350813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.350813 (E_RNA) where: Base-Base interactions energy: -52.942 where: short stacking energy: -52.942 Base-Backbone interact. energy: 0.175 local terms energy: -93.583403 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -494.880222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.880222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.880222 (E_RNA) where: Base-Base interactions energy: -338.967 where: short stacking energy: -141.464 Base-Backbone interact. energy: -1.202 local terms energy: -154.711324 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -42.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -462.735405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.735405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.735405 (E_RNA) where: Base-Base interactions energy: -309.135 where: short stacking energy: -127.204 Base-Backbone interact. energy: -0.910 local terms energy: -152.689430 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -469.882071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.882071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.882071 (E_RNA) where: Base-Base interactions energy: -315.671 where: short stacking energy: -140.687 Base-Backbone interact. energy: -1.257 local terms energy: -152.954154 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -36.892 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -40.754 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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -477.051518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.051518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.051518 (E_RNA) where: Base-Base interactions energy: -330.840 where: short stacking energy: -141.486 Base-Backbone interact. energy: -0.183 local terms energy: -146.028547 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -23.754 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -429.302441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.302441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.302441 (E_RNA) where: Base-Base interactions energy: -284.246 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.575 local terms energy: -144.482350 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -36.957 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -399.822666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.822666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.822666 (E_RNA) where: Base-Base interactions energy: -269.844 where: short stacking energy: -125.222 Base-Backbone interact. energy: -0.286 local terms energy: -129.692434 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -168.216494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.216494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.216494 (E_RNA) where: Base-Base interactions energy: -58.918 where: short stacking energy: -54.786 Base-Backbone interact. energy: -0.213 local terms energy: -109.085744 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -150.348921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.348921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.348921 (E_RNA) where: Base-Base interactions energy: -66.208 where: short stacking energy: -39.365 Base-Backbone interact. energy: 0.483 local terms energy: -84.623814 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: 1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -138.054936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.054936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.054936 (E_RNA) where: Base-Base interactions energy: -50.658 where: short stacking energy: -49.989 Base-Backbone interact. energy: -1.780 local terms energy: -85.616910 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -133.104740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.104740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.104740 (E_RNA) where: Base-Base interactions energy: -50.095 where: short stacking energy: -35.255 Base-Backbone interact. energy: 0.405 local terms energy: -83.415352 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: 4.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -494.380519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.380519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.380519 (E_RNA) where: Base-Base interactions energy: -330.381 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.144 local terms energy: -163.855554 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -48.352 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: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -470.786806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.786806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.786806 (E_RNA) where: Base-Base interactions energy: -315.063 where: short stacking energy: -132.624 Base-Backbone interact. energy: -0.417 local terms energy: -155.307293 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.001 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -467.664006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.664006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.664006 (E_RNA) where: Base-Base interactions energy: -320.737 where: short stacking energy: -132.872 Base-Backbone interact. energy: -0.600 local terms energy: -146.326895 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -480.523737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.523737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.523737 (E_RNA) where: Base-Base interactions energy: -325.759 where: short stacking energy: -141.259 Base-Backbone interact. energy: -0.551 local terms energy: -154.213872 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -427.802666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.802666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.802666 (E_RNA) where: Base-Base interactions energy: -295.259 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.136 local terms energy: -132.407750 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -404.099312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.099312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.099312 (E_RNA) where: Base-Base interactions energy: -268.362 where: short stacking energy: -119.000 Base-Backbone interact. energy: -0.109 local terms energy: -135.627695 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -162.515990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.515990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.515990 (E_RNA) where: Base-Base interactions energy: -61.810 where: short stacking energy: -50.244 Base-Backbone interact. energy: 1.714 local terms energy: -102.419641 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -165.640670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.640670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.640670 (E_RNA) where: Base-Base interactions energy: -58.260 where: short stacking energy: -45.716 Base-Backbone interact. energy: -1.589 local terms energy: -105.791850 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -145.721453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.721453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.721453 (E_RNA) where: Base-Base interactions energy: -57.231 where: short stacking energy: -42.603 Base-Backbone interact. energy: 3.410 local terms energy: -91.900223 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -130.252083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.252083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.252083 (E_RNA) where: Base-Base interactions energy: -60.579 where: short stacking energy: -44.360 Base-Backbone interact. energy: -1.719 local terms energy: -67.954725 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -487.914652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.914652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.914652 (E_RNA) where: Base-Base interactions energy: -329.824 where: short stacking energy: -146.695 Base-Backbone interact. energy: 0.622 local terms energy: -158.712359 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -469.841465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.841465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.841465 (E_RNA) where: Base-Base interactions energy: -314.773 where: short stacking energy: -133.722 Base-Backbone interact. energy: -1.086 local terms energy: -153.982741 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -462.145565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.145565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.145565 (E_RNA) where: Base-Base interactions energy: -311.451 where: short stacking energy: -137.981 Base-Backbone interact. energy: -0.297 local terms energy: -150.397498 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -455.885076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.885076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.885076 (E_RNA) where: Base-Base interactions energy: -306.291 where: short stacking energy: -132.697 Base-Backbone interact. energy: -0.563 local terms energy: -149.030823 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -36.200 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: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -426.433046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.433046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.433046 (E_RNA) where: Base-Base interactions energy: -291.540 where: short stacking energy: -131.579 Base-Backbone interact. energy: -0.590 local terms energy: -134.303049 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -34.178 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -421.096259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.096259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.096259 (E_RNA) where: Base-Base interactions energy: -284.963 where: short stacking energy: -121.998 Base-Backbone interact. energy: -0.367 local terms energy: -135.766029 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -16.463 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -232.183798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.183798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.183798 (E_RNA) where: Base-Base interactions energy: -128.701 where: short stacking energy: -55.169 Base-Backbone interact. energy: -0.547 local terms energy: -102.936229 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -14.225 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: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -169.819292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.819292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.819292 (E_RNA) where: Base-Base interactions energy: -80.283 where: short stacking energy: -47.467 Base-Backbone interact. energy: 0.525 local terms energy: -90.060808 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -8.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -151.728786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.728786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.728786 (E_RNA) where: Base-Base interactions energy: -66.225 where: short stacking energy: -42.310 Base-Backbone interact. energy: 1.930 local terms energy: -87.433964 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -131.630534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.630534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.630534 (E_RNA) where: Base-Base interactions energy: -45.312 where: short stacking energy: -44.651 Base-Backbone interact. energy: 0.040 local terms energy: -86.358292 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -488.673720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.673720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.673720 (E_RNA) where: Base-Base interactions energy: -328.075 where: short stacking energy: -132.423 Base-Backbone interact. energy: -0.408 local terms energy: -160.190879 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -42.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -468.717289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.717289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.717289 (E_RNA) where: Base-Base interactions energy: -319.314 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.306 local terms energy: -149.096732 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -453.875903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.875903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.875903 (E_RNA) where: Base-Base interactions energy: -306.465 where: short stacking energy: -136.116 Base-Backbone interact. energy: -0.193 local terms energy: -147.217925 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -41.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -453.977623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.977623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.977623 (E_RNA) where: Base-Base interactions energy: -306.156 where: short stacking energy: -136.178 Base-Backbone interact. energy: -0.018 local terms energy: -147.803890 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -467.094482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.094482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.094482 (E_RNA) where: Base-Base interactions energy: -313.388 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.167 local terms energy: -153.540070 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -245.822024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.822024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.822024 (E_RNA) where: Base-Base interactions energy: -126.422 where: short stacking energy: -84.524 Base-Backbone interact. energy: -1.021 local terms energy: -118.379129 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -15.872 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: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -419.643478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.643478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.643478 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -120.757 Base-Backbone interact. energy: -0.035 local terms energy: -140.929607 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -161.525456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.525456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.525456 (E_RNA) where: Base-Base interactions energy: -58.990 where: short stacking energy: -26.901 Base-Backbone interact. energy: -0.464 local terms energy: -102.071269 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: 1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -146.890463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.890463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.890463 (E_RNA) where: Base-Base interactions energy: -51.451 where: short stacking energy: -39.273 Base-Backbone interact. energy: -0.406 local terms energy: -95.033309 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: 4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -127.532225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.532225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.532225 (E_RNA) where: Base-Base interactions energy: -43.117 where: short stacking energy: -33.990 Base-Backbone interact. energy: -0.618 local terms energy: -83.796879 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: 6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -495.553524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.553524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.553524 (E_RNA) where: Base-Base interactions energy: -334.783 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.086 local terms energy: -160.684347 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -36.241 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -471.687960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.687960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.687960 (E_RNA) where: Base-Base interactions energy: -326.637 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.110 local terms energy: -144.941258 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -40.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -463.922236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.922236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.922236 (E_RNA) where: Base-Base interactions energy: -310.543 where: short stacking energy: -132.733 Base-Backbone interact. energy: -0.007 local terms energy: -153.371749 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -43.728 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: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -437.628687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.628687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.628687 (E_RNA) where: Base-Base interactions energy: -289.775 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.342 local terms energy: -147.511968 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -478.094372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.094372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.094372 (E_RNA) where: Base-Base interactions energy: -328.265 where: short stacking energy: -147.320 Base-Backbone interact. energy: -0.594 local terms energy: -149.234995 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -42.045 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: 88 Temperature: 1.150000 Total energy: -265.939621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.939621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.939621 (E_RNA) where: Base-Base interactions energy: -165.329 where: short stacking energy: -79.363 Base-Backbone interact. energy: 2.156 local terms energy: -102.767138 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -404.824140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.824140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.824140 (E_RNA) where: Base-Base interactions energy: -270.613 where: short stacking energy: -121.520 Base-Backbone interact. energy: -0.031 local terms energy: -134.179854 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -42.208 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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -163.205576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.205576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.205576 (E_RNA) where: Base-Base interactions energy: -81.838 where: short stacking energy: -60.187 Base-Backbone interact. energy: -0.690 local terms energy: -80.677373 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -3.215 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -142.518716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.518716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.518716 (E_RNA) where: Base-Base interactions energy: -49.924 where: short stacking energy: -46.609 Base-Backbone interact. energy: -0.299 local terms energy: -92.295403 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -0.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -161.636972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.636972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.636972 (E_RNA) where: Base-Base interactions energy: -61.827 where: short stacking energy: -41.818 Base-Backbone interact. energy: -0.137 local terms energy: -99.672902 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -11.535 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: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -496.904660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.904660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.904660 (E_RNA) where: Base-Base interactions energy: -335.102 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.445 local terms energy: -161.358598 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -30.847 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -466.168612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.168612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.168612 (E_RNA) where: Base-Base interactions energy: -298.554 where: short stacking energy: -126.540 Base-Backbone interact. energy: -0.598 local terms energy: -167.015903 where: bonds (distance) C4'-P energy: -32.462 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -38.691 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -38.347 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -462.909704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.909704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.909704 (E_RNA) where: Base-Base interactions energy: -315.869 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.952 local terms energy: -146.088820 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -39.416 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: 7 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -435.832798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.832798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.832798 (E_RNA) where: Base-Base interactions energy: -297.981 where: short stacking energy: -115.988 Base-Backbone interact. energy: -1.279 local terms energy: -136.573092 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -32.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -455.038399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.038399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.038399 (E_RNA) where: Base-Base interactions energy: -311.426 where: short stacking energy: -145.804 Base-Backbone interact. energy: -1.265 local terms energy: -142.347944 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -41.326 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: 89 Temperature: 1.150000 Total energy: -404.010570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.010570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.010570 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -123.203 Base-Backbone interact. energy: 1.164 local terms energy: -141.518424 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -34.098 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -241.316937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.316937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.316937 (E_RNA) where: Base-Base interactions energy: -133.652 where: short stacking energy: -86.374 Base-Backbone interact. energy: -2.217 local terms energy: -105.448235 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -13.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -144.366659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.366659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.366659 (E_RNA) where: Base-Base interactions energy: -56.521 where: short stacking energy: -39.644 Base-Backbone interact. energy: -0.765 local terms energy: -87.080424 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: 3.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -153.894980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.894980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.894980 (E_RNA) where: Base-Base interactions energy: -55.131 where: short stacking energy: -42.593 Base-Backbone interact. energy: -0.681 local terms energy: -98.083070 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: 4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -138.945517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.945517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.945517 (E_RNA) where: Base-Base interactions energy: -59.793 where: short stacking energy: -52.982 Base-Backbone interact. energy: -0.093 local terms energy: -79.059115 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: 3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -468.635512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.635512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.635512 (E_RNA) where: Base-Base interactions energy: -321.649 where: short stacking energy: -134.658 Base-Backbone interact. energy: -0.334 local terms energy: -146.651810 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -487.972175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.972175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.972175 (E_RNA) where: Base-Base interactions energy: -333.661 where: short stacking energy: -142.021 Base-Backbone interact. energy: -1.060 local terms energy: -153.250428 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -45.022 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -471.377130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.377130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.377130 (E_RNA) where: Base-Base interactions energy: -314.608 where: short stacking energy: -140.315 Base-Backbone interact. energy: -1.543 local terms energy: -155.226477 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -43.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -447.906479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.906479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.906479 (E_RNA) where: Base-Base interactions energy: -304.486 where: short stacking energy: -137.414 Base-Backbone interact. energy: -1.003 local terms energy: -142.417588 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -41.083 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: 9 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -465.889436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.889436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.889436 (E_RNA) where: Base-Base interactions energy: -316.220 where: short stacking energy: -147.196 Base-Backbone interact. energy: 0.764 local terms energy: -150.432605 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -42.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -404.478227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.478227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.478227 (E_RNA) where: Base-Base interactions energy: -274.724 where: short stacking energy: -112.840 Base-Backbone interact. energy: -0.184 local terms energy: -129.570567 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -158.844389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.844389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.844389 (E_RNA) where: Base-Base interactions energy: -67.696 where: short stacking energy: -34.502 Base-Backbone interact. energy: -0.709 local terms energy: -90.439412 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: 2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -187.766903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.766903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.766903 (E_RNA) where: Base-Base interactions energy: -96.941 where: short stacking energy: -57.912 Base-Backbone interact. energy: -0.952 local terms energy: -89.873964 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -141.757272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.757272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.757272 (E_RNA) where: Base-Base interactions energy: -51.402 where: short stacking energy: -44.054 Base-Backbone interact. energy: -0.233 local terms energy: -90.122878 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: 1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -135.926610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.926610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.926610 (E_RNA) where: Base-Base interactions energy: -46.895 where: short stacking energy: -41.517 Base-Backbone interact. energy: -0.267 local terms energy: -88.764472 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -2.871 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: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -487.347856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.347856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.347856 (E_RNA) where: Base-Base interactions energy: -332.491 where: short stacking energy: -138.139 Base-Backbone interact. energy: -0.422 local terms energy: -154.435154 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -479.090874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.090874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.090874 (E_RNA) where: Base-Base interactions energy: -319.210 where: short stacking energy: -137.520 Base-Backbone interact. energy: -0.800 local terms energy: -159.080839 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -35.770 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -457.146197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.146197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.146197 (E_RNA) where: Base-Base interactions energy: -312.572 where: short stacking energy: -123.958 Base-Backbone interact. energy: 1.283 local terms energy: -145.857298 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -36.590 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: 4, replica: 9 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -480.212296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.212296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.212296 (E_RNA) where: Base-Base interactions energy: -316.273 where: short stacking energy: -140.776 Base-Backbone interact. energy: -0.176 local terms energy: -163.763014 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -47.190 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -454.133619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.133619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.133619 (E_RNA) where: Base-Base interactions energy: -310.032 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.709 local terms energy: -143.392400 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -409.844354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.844354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.844354 (E_RNA) where: Base-Base interactions energy: -273.389 where: short stacking energy: -120.044 Base-Backbone interact. energy: 0.553 local terms energy: -137.009006 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -168.324981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.324981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.324981 (E_RNA) where: Base-Base interactions energy: -71.911 where: short stacking energy: -55.675 Base-Backbone interact. energy: -0.591 local terms energy: -95.823623 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -8.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -196.630199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.630199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.630199 (E_RNA) where: Base-Base interactions energy: -92.862 where: short stacking energy: -54.633 Base-Backbone interact. energy: -0.616 local terms energy: -103.152667 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -15.077 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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -159.203983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.203983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.203983 (E_RNA) where: Base-Base interactions energy: -84.148 where: short stacking energy: -47.178 Base-Backbone interact. energy: -0.533 local terms energy: -74.523081 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: 8.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -130.048884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.048884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.048884 (E_RNA) where: Base-Base interactions energy: -55.886 where: short stacking energy: -40.766 Base-Backbone interact. energy: -0.333 local terms energy: -73.829881 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: 8.034 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: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -490.493829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.493829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.493829 (E_RNA) where: Base-Base interactions energy: -326.980 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.597 local terms energy: -162.917214 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -44.262 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: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -461.538491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.538491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.538491 (E_RNA) where: Base-Base interactions energy: -308.379 where: short stacking energy: -141.075 Base-Backbone interact. energy: -0.318 local terms energy: -152.841418 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -490.153402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.153402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.153402 (E_RNA) where: Base-Base interactions energy: -326.595 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.018 local terms energy: -163.540450 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -453.721952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.721952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.721952 (E_RNA) where: Base-Base interactions energy: -307.779 where: short stacking energy: -129.496 Base-Backbone interact. energy: 1.166 local terms energy: -147.109369 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -44.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -447.113461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.113461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.113461 (E_RNA) where: Base-Base interactions energy: -291.735 where: short stacking energy: -126.688 Base-Backbone interact. energy: -0.244 local terms energy: -155.134248 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -41.437 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: 6 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -432.089396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.089396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.089396 (E_RNA) where: Base-Base interactions energy: -291.929 where: short stacking energy: -122.954 Base-Backbone interact. energy: -0.156 local terms energy: -140.004368 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -171.785340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.785340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.785340 (E_RNA) where: Base-Base interactions energy: -87.215 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.542 local terms energy: -84.028465 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -177.278703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.278703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.278703 (E_RNA) where: Base-Base interactions energy: -74.638 where: short stacking energy: -60.799 Base-Backbone interact. energy: 0.448 local terms energy: -103.088249 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -12.923 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: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -145.275579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.275579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.275579 (E_RNA) where: Base-Base interactions energy: -53.320 where: short stacking energy: -46.879 Base-Backbone interact. energy: -0.362 local terms energy: -91.594072 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -181.704120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.704120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.704120 (E_RNA) where: Base-Base interactions energy: -86.023 where: short stacking energy: -56.619 Base-Backbone interact. energy: -0.850 local terms energy: -94.831739 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -491.572990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.572990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.572990 (E_RNA) where: Base-Base interactions energy: -325.694 where: short stacking energy: -145.132 Base-Backbone interact. energy: -0.017 local terms energy: -165.862338 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -37.013 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -45.298 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: 9 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -489.585061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.585061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.585061 (E_RNA) where: Base-Base interactions energy: -331.619 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.108 local terms energy: -157.857706 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -42.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -479.699545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.699545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.699545 (E_RNA) where: Base-Base interactions energy: -321.876 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.471 local terms energy: -157.353362 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -458.087733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.087733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.087733 (E_RNA) where: Base-Base interactions energy: -315.550 where: short stacking energy: -138.634 Base-Backbone interact. energy: -0.593 local terms energy: -141.944189 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -438.693448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.693448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.693448 (E_RNA) where: Base-Base interactions energy: -300.678 where: short stacking energy: -124.809 Base-Backbone interact. energy: -0.730 local terms energy: -137.286028 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -448.156362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.156362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.156362 (E_RNA) where: Base-Base interactions energy: -301.691 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.219 local terms energy: -146.247062 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -37.626 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -168.709867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.709867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.709867 (E_RNA) where: Base-Base interactions energy: -68.561 where: short stacking energy: -54.373 Base-Backbone interact. energy: -0.521 local terms energy: -99.628192 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -156.876583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.876583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.876583 (E_RNA) where: Base-Base interactions energy: -72.158 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.528 local terms energy: -84.190437 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: 2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -145.975285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.975285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.975285 (E_RNA) where: Base-Base interactions energy: -61.355 where: short stacking energy: -36.040 Base-Backbone interact. energy: -0.643 local terms energy: -83.977334 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: 2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -135.560139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.560139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.560139 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -49.900 Base-Backbone interact. energy: 0.228 local terms energy: -75.044677 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -12.912 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: 4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -488.067434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.067434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.067434 (E_RNA) where: Base-Base interactions energy: -325.631 where: short stacking energy: -142.202 Base-Backbone interact. energy: -0.907 local terms energy: -161.529962 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -34.068 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -43.771 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: 94 Temperature: 0.950000 Total energy: -487.562134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.562134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.562134 (E_RNA) where: Base-Base interactions energy: -320.498 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.734 local terms energy: -166.330597 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -47.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -455.934691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.934691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.934691 (E_RNA) where: Base-Base interactions energy: -298.165 where: short stacking energy: -133.382 Base-Backbone interact. energy: -0.581 local terms energy: -157.189000 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -464.456705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.456705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.456705 (E_RNA) where: Base-Base interactions energy: -325.013 where: short stacking energy: -130.244 Base-Backbone interact. energy: -0.247 local terms energy: -139.196847 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -461.330020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.330020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.330020 (E_RNA) where: Base-Base interactions energy: -324.290 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.079 local terms energy: -136.960343 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -42.043 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: 94 Temperature: 1.150000 Total energy: -425.120449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.120449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.120449 (E_RNA) where: Base-Base interactions energy: -291.258 where: short stacking energy: -128.721 Base-Backbone interact. energy: 0.168 local terms energy: -134.030262 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -39.118 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: 94 Temperature: 1.200000 Total energy: -170.321416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.321416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.321416 (E_RNA) where: Base-Base interactions energy: -60.082 where: short stacking energy: -58.574 Base-Backbone interact. energy: -0.540 local terms energy: -109.699148 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -8.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -160.689027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.689027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.689027 (E_RNA) where: Base-Base interactions energy: -64.526 where: short stacking energy: -45.289 Base-Backbone interact. energy: -0.391 local terms energy: -95.771923 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -10.033 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: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -155.991506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.991506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.991506 (E_RNA) where: Base-Base interactions energy: -54.951 where: short stacking energy: -54.228 Base-Backbone interact. energy: -0.188 local terms energy: -100.852197 where: bonds (distance) C4'-P energy: -33.599 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -158.750721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.750721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.750721 (E_RNA) where: Base-Base interactions energy: -56.470 where: short stacking energy: -50.249 Base-Backbone interact. energy: -0.165 local terms energy: -102.116046 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -490.847576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.847576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.847576 (E_RNA) where: Base-Base interactions energy: -328.192 where: short stacking energy: -141.906 Base-Backbone interact. energy: -0.918 local terms energy: -161.737411 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -35.195 flat angles P-C4'-P energy: -22.147 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -491.777472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.777472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.777472 (E_RNA) where: Base-Base interactions energy: -333.981 where: short stacking energy: -134.339 Base-Backbone interact. energy: -0.738 local terms energy: -157.058164 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -42.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -449.934447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.934447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.934447 (E_RNA) where: Base-Base interactions energy: -294.666 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.247 local terms energy: -155.022008 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -28.354 tors. eta vs tors. theta energy: -40.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -452.833180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.833180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.833180 (E_RNA) where: Base-Base interactions energy: -309.119 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.985 local terms energy: -142.730030 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -439.142620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.142620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.142620 (E_RNA) where: Base-Base interactions energy: -298.257 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.280 local terms energy: -140.605877 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -37.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -393.606602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.606602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.606602 (E_RNA) where: Base-Base interactions energy: -263.276 where: short stacking energy: -113.155 Base-Backbone interact. energy: 0.675 local terms energy: -131.005935 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -15.133 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: 7, replica: 10 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -173.830953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.830953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.830953 (E_RNA) where: Base-Base interactions energy: -72.131 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.333 local terms energy: -101.367363 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -8.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -144.986750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.986750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.986750 (E_RNA) where: Base-Base interactions energy: -48.479 where: short stacking energy: -45.677 Base-Backbone interact. energy: 0.148 local terms energy: -96.655620 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -138.669154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.669154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.669154 (E_RNA) where: Base-Base interactions energy: -48.506 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.295 local terms energy: -89.868268 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -160.201700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.201700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.201700 (E_RNA) where: Base-Base interactions energy: -72.966 where: short stacking energy: -45.000 Base-Backbone interact. energy: -0.888 local terms energy: -86.347564 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -11.789 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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -507.627627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.627627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.627627 (E_RNA) where: Base-Base interactions energy: -347.236 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.233 local terms energy: -160.158218 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -500.333120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.333120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.333120 (E_RNA) where: Base-Base interactions energy: -335.040 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.079 local terms energy: -165.214616 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -466.217280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.217280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.217280 (E_RNA) where: Base-Base interactions energy: -322.541 where: short stacking energy: -133.936 Base-Backbone interact. energy: 0.364 local terms energy: -144.040077 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -460.049051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.049051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.049051 (E_RNA) where: Base-Base interactions energy: -307.857 where: short stacking energy: -127.736 Base-Backbone interact. energy: -0.792 local terms energy: -151.400820 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -439.389356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.389356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.389356 (E_RNA) where: Base-Base interactions energy: -298.844 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.817 local terms energy: -139.727588 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -407.462201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.462201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.462201 (E_RNA) where: Base-Base interactions energy: -270.120 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.494 local terms energy: -136.848303 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -174.309053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.309053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.309053 (E_RNA) where: Base-Base interactions energy: -62.811 where: short stacking energy: -51.603 Base-Backbone interact. energy: -0.336 local terms energy: -111.161324 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -11.831 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: 10 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -167.357271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.357271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.357271 (E_RNA) where: Base-Base interactions energy: -65.898 where: short stacking energy: -44.307 Base-Backbone interact. energy: 1.167 local terms energy: -102.625878 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -6.018 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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -132.757098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.757098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.757098 (E_RNA) where: Base-Base interactions energy: -39.773 where: short stacking energy: -33.468 Base-Backbone interact. energy: -0.424 local terms energy: -92.560402 where: bonds (distance) C4'-P energy: -28.793 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -12.482 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: 10, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -132.802055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.802055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.802055 (E_RNA) where: Base-Base interactions energy: -57.517 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.232 local terms energy: -75.052996 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: 7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -505.802921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.802921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.802921 (E_RNA) where: Base-Base interactions energy: -343.774 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.456 local terms energy: -161.573223 where: bonds (distance) C4'-P energy: -29.019 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -43.211 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -488.380283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.380283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.380283 (E_RNA) where: Base-Base interactions energy: -332.803 where: short stacking energy: -144.503 Base-Backbone interact. energy: -0.621 local terms energy: -154.955581 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -45.031 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: 97 Temperature: 1.000000 Total energy: -462.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.412229 (E_RNA) where: Base-Base interactions energy: -309.360 where: short stacking energy: -129.384 Base-Backbone interact. energy: -0.384 local terms energy: -152.668516 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -40.311 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -447.603306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.603306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.603306 (E_RNA) where: Base-Base interactions energy: -315.321 where: short stacking energy: -133.752 Base-Backbone interact. energy: -0.226 local terms energy: -132.056027 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -447.683405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.683405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.683405 (E_RNA) where: Base-Base interactions energy: -308.800 where: short stacking energy: -122.263 Base-Backbone interact. energy: 0.473 local terms energy: -139.356307 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -31.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -375.411175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.411175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.411175 (E_RNA) where: Base-Base interactions energy: -252.131 where: short stacking energy: -113.895 Base-Backbone interact. energy: -0.294 local terms energy: -122.986536 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -19.781 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: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -210.477486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.477486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.477486 (E_RNA) where: Base-Base interactions energy: -100.960 where: short stacking energy: -74.428 Base-Backbone interact. energy: 0.097 local terms energy: -109.614711 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -31.199 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -12.967 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: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -155.377829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.377829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.377829 (E_RNA) where: Base-Base interactions energy: -57.843 where: short stacking energy: -57.843 Base-Backbone interact. energy: 2.458 local terms energy: -99.993345 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -179.186454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.186454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.186454 (E_RNA) where: Base-Base interactions energy: -84.999 where: short stacking energy: -46.655 Base-Backbone interact. energy: 1.391 local terms energy: -95.578091 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -6.302 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: 97 Temperature: 1.350000 Total energy: -135.601682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.601682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.601682 (E_RNA) where: Base-Base interactions energy: -52.149 where: short stacking energy: -44.511 Base-Backbone interact. energy: -1.077 local terms energy: -82.375098 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -3.482 tors. eta vs tors. theta energy: 2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -501.691029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.691029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.691029 (E_RNA) where: Base-Base interactions energy: -338.699 where: short stacking energy: -143.861 Base-Backbone interact. energy: -0.380 local terms energy: -162.612661 where: bonds (distance) C4'-P energy: -32.937 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -43.629 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: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -489.694592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.694592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.694592 (E_RNA) where: Base-Base interactions energy: -334.797 where: short stacking energy: -140.276 Base-Backbone interact. energy: -1.343 local terms energy: -153.554819 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -42.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -459.443122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.443122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.443122 (E_RNA) where: Base-Base interactions energy: -301.156 where: short stacking energy: -139.123 Base-Backbone interact. energy: -0.166 local terms energy: -158.120875 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -27.974 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -45.831 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -458.506684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.506684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.506684 (E_RNA) where: Base-Base interactions energy: -314.914 where: short stacking energy: -132.471 Base-Backbone interact. energy: -1.057 local terms energy: -142.536220 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -41.591 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: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -449.701602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.701602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.701602 (E_RNA) where: Base-Base interactions energy: -304.837 where: short stacking energy: -126.456 Base-Backbone interact. energy: -0.239 local terms energy: -144.625228 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -36.731 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: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -359.175951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.175951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.175951 (E_RNA) where: Base-Base interactions energy: -235.937 where: short stacking energy: -91.650 Base-Backbone interact. energy: -0.394 local terms energy: -122.845739 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -170.465368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.465368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.465368 (E_RNA) where: Base-Base interactions energy: -65.219 where: short stacking energy: -55.154 Base-Backbone interact. energy: 1.155 local terms energy: -106.402115 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -5.062 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: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -175.352807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.352807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.352807 (E_RNA) where: Base-Base interactions energy: -79.285 where: short stacking energy: -58.710 Base-Backbone interact. energy: 2.531 local terms energy: -98.599393 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -8.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -177.311176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.311176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.311176 (E_RNA) where: Base-Base interactions energy: -78.861 where: short stacking energy: -50.490 Base-Backbone interact. energy: -0.194 local terms energy: -98.256359 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -2.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -155.835021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.835021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.835021 (E_RNA) where: Base-Base interactions energy: -66.822 where: short stacking energy: -40.303 Base-Backbone interact. energy: 0.286 local terms energy: -89.299385 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -17.900 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -497.883822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.883822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.883822 (E_RNA) where: Base-Base interactions energy: -335.356 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.199 local terms energy: -162.328746 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -41.330 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -483.318443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.318443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.318443 (E_RNA) where: Base-Base interactions energy: -330.985 where: short stacking energy: -142.875 Base-Backbone interact. energy: -1.075 local terms energy: -151.258565 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -464.656477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.656477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.656477 (E_RNA) where: Base-Base interactions energy: -319.793 where: short stacking energy: -155.092 Base-Backbone interact. energy: -0.043 local terms energy: -144.820409 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -46.660 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -449.359021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.359021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.359021 (E_RNA) where: Base-Base interactions energy: -292.593 where: short stacking energy: -121.358 Base-Backbone interact. energy: -0.880 local terms energy: -155.885286 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -35.124 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -37.557 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -448.930394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.930394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.930394 (E_RNA) where: Base-Base interactions energy: -304.052 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.558 local terms energy: -144.319889 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -348.720459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.720459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.720459 (E_RNA) where: Base-Base interactions energy: -221.357 where: short stacking energy: -103.314 Base-Backbone interact. energy: -0.247 local terms energy: -127.116937 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -25.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -160.496580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.496580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.496580 (E_RNA) where: Base-Base interactions energy: -60.551 where: short stacking energy: -59.740 Base-Backbone interact. energy: -0.261 local terms energy: -99.684555 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -155.571384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.571384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.571384 (E_RNA) where: Base-Base interactions energy: -64.811 where: short stacking energy: -54.576 Base-Backbone interact. energy: -0.191 local terms energy: -90.570143 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -186.353776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.353776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.353776 (E_RNA) where: Base-Base interactions energy: -105.371 where: short stacking energy: -61.175 Base-Backbone interact. energy: -0.205 local terms energy: -80.778184 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -1.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -138.547271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.547271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.547271 (E_RNA) where: Base-Base interactions energy: -34.813 where: short stacking energy: -32.286 Base-Backbone interact. energy: -1.699 local terms energy: -102.035902 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -488.284289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.284289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284289 (E_RNA) where: Base-Base interactions energy: -331.933 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.536 local terms energy: -155.815406 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -41.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -496.359244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.359244 (E_RNA) where: Base-Base interactions energy: -344.623 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.053 local terms energy: -151.683696 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -39.958 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: 6 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -477.697990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.697990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.697990 (E_RNA) where: Base-Base interactions energy: -323.764 where: short stacking energy: -144.022 Base-Backbone interact. energy: -0.075 local terms energy: -153.858890 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -43.798 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -459.810261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.810261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.810261 (E_RNA) where: Base-Base interactions energy: -308.366 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.111 local terms energy: -151.333079 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -439.348155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.348155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.348155 (E_RNA) where: Base-Base interactions energy: -289.771 where: short stacking energy: -119.136 Base-Backbone interact. energy: -0.081 local terms energy: -149.495554 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -38.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -341.894494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.894494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.894494 (E_RNA) where: Base-Base interactions energy: -231.868 where: short stacking energy: -102.251 Base-Backbone interact. energy: -0.266 local terms energy: -109.760714 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -165.762535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.762535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.762535 (E_RNA) where: Base-Base interactions energy: -62.213 where: short stacking energy: -54.597 Base-Backbone interact. energy: -0.640 local terms energy: -102.909593 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -8.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -155.074203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.074203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.074203 (E_RNA) where: Base-Base interactions energy: -61.241 where: short stacking energy: -57.687 Base-Backbone interact. energy: -0.165 local terms energy: -93.668167 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -153.511821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.511821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.511821 (E_RNA) where: Base-Base interactions energy: -54.199 where: short stacking energy: -29.667 Base-Backbone interact. energy: -1.143 local terms energy: -98.169819 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -137.562331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.562331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.562331 (E_RNA) where: Base-Base interactions energy: -53.269 where: short stacking energy: -51.181 Base-Backbone interact. energy: -0.415 local terms energy: -83.877626 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -492.909727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.909727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.909727 (E_RNA) where: Base-Base interactions energy: -336.234 where: short stacking energy: -141.594 Base-Backbone interact. energy: -0.511 local terms energy: -156.165286 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -483.263897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.263897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.263897 (E_RNA) where: Base-Base interactions energy: -322.825 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.115 local terms energy: -160.323948 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -47.545 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -474.862437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.862437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.862437 (E_RNA) where: Base-Base interactions energy: -324.280 where: short stacking energy: -138.541 Base-Backbone interact. energy: -0.179 local terms energy: -150.403974 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -454.756471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.756471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.756471 (E_RNA) where: Base-Base interactions energy: -310.364 where: short stacking energy: -130.003 Base-Backbone interact. energy: -0.151 local terms energy: -144.241077 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -41.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -414.505884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.505884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.505884 (E_RNA) where: Base-Base interactions energy: -268.836 where: short stacking energy: -127.772 Base-Backbone interact. energy: 0.201 local terms energy: -145.871038 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -332.738508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.738508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.738508 (E_RNA) where: Base-Base interactions energy: -213.116 where: short stacking energy: -93.071 Base-Backbone interact. energy: 0.798 local terms energy: -120.419970 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -20.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -170.678364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.678364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.678364 (E_RNA) where: Base-Base interactions energy: -72.243 where: short stacking energy: -63.435 Base-Backbone interact. energy: 0.579 local terms energy: -99.014014 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -9.681 tors. eta vs tors. theta energy: -12.860 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: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -145.204643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.204643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.204643 (E_RNA) where: Base-Base interactions energy: -52.637 where: short stacking energy: -51.578 Base-Backbone interact. energy: 0.776 local terms energy: -93.343591 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -147.854582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.854582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.854582 (E_RNA) where: Base-Base interactions energy: -51.010 where: short stacking energy: -23.072 Base-Backbone interact. energy: -1.979 local terms energy: -94.866329 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: 3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -138.816503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.816503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.816503 (E_RNA) where: Base-Base interactions energy: -65.115 where: short stacking energy: -49.654 Base-Backbone interact. energy: -0.932 local terms energy: -72.769583 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: 3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -504.249348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.249348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.249348 (E_RNA) where: Base-Base interactions energy: -334.496 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.299 local terms energy: -169.453988 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -45.094 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -491.856188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.856188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.856188 (E_RNA) where: Base-Base interactions energy: -324.071 where: short stacking energy: -138.880 Base-Backbone interact. energy: -0.099 local terms energy: -167.686327 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -44.704 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: 102 Temperature: 1.000000 Total energy: -458.380809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.380809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.380809 (E_RNA) where: Base-Base interactions energy: -325.867 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.100 local terms energy: -132.414494 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -445.437720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.437720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.437720 (E_RNA) where: Base-Base interactions energy: -301.084 where: short stacking energy: -133.356 Base-Backbone interact. energy: -0.120 local terms energy: -144.232867 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -427.054203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.054203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.054203 (E_RNA) where: Base-Base interactions energy: -286.237 where: short stacking energy: -122.943 Base-Backbone interact. energy: -0.399 local terms energy: -140.418057 where: bonds (distance) C4'-P energy: -32.362 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -356.833060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.833060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.833060 (E_RNA) where: Base-Base interactions energy: -250.160 where: short stacking energy: -98.995 Base-Backbone interact. energy: -0.171 local terms energy: -106.502362 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -174.442652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.442652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.442652 (E_RNA) where: Base-Base interactions energy: -75.143 where: short stacking energy: -58.040 Base-Backbone interact. energy: 0.177 local terms energy: -99.476465 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -157.344540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.344540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.344540 (E_RNA) where: Base-Base interactions energy: -68.848 where: short stacking energy: -59.436 Base-Backbone interact. energy: 1.791 local terms energy: -90.288156 where: bonds (distance) C4'-P energy: -29.917 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -1.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -132.150439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.150439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.150439 (E_RNA) where: Base-Base interactions energy: -47.113 where: short stacking energy: -30.957 Base-Backbone interact. energy: 0.253 local terms energy: -85.290946 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -152.481220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.481220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.481220 (E_RNA) where: Base-Base interactions energy: -78.311 where: short stacking energy: -34.542 Base-Backbone interact. energy: -1.404 local terms energy: -72.765335 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: 5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -500.991835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.991835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.991835 (E_RNA) where: Base-Base interactions energy: -344.688 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.143 local terms energy: -156.160970 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -35.612 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -469.913940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.913940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.913940 (E_RNA) where: Base-Base interactions energy: -323.607 where: short stacking energy: -132.792 Base-Backbone interact. energy: 3.383 local terms energy: -149.688981 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -31.690 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -36.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -485.950112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.950112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.950112 (E_RNA) where: Base-Base interactions energy: -340.967 where: short stacking energy: -132.766 Base-Backbone interact. energy: -0.006 local terms energy: -144.977238 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -41.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -417.807351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.807351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.807351 (E_RNA) where: Base-Base interactions energy: -273.168 where: short stacking energy: -113.417 Base-Backbone interact. energy: -0.183 local terms energy: -144.455533 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -34.187 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -31.077 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: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -433.867389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.867389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.867389 (E_RNA) where: Base-Base interactions energy: -291.006 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.425 local terms energy: -142.436136 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -42.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -383.485472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.485472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.485472 (E_RNA) where: Base-Base interactions energy: -249.198 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.424 local terms energy: -133.863809 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -156.737827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.737827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.737827 (E_RNA) where: Base-Base interactions energy: -56.053 where: short stacking energy: -49.127 Base-Backbone interact. energy: -0.449 local terms energy: -100.236819 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -159.875158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.875158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.875158 (E_RNA) where: Base-Base interactions energy: -72.030 where: short stacking energy: -50.165 Base-Backbone interact. energy: -0.619 local terms energy: -87.226220 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -138.108552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.108552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.108552 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -36.467 Base-Backbone interact. energy: -1.387 local terms energy: -90.989113 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -137.421028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.421028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.421028 (E_RNA) where: Base-Base interactions energy: -55.382 where: short stacking energy: -37.969 Base-Backbone interact. energy: -1.130 local terms energy: -80.908377 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -0.371 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: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -489.700669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.700669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.700669 (E_RNA) where: Base-Base interactions energy: -331.565 where: short stacking energy: -144.251 Base-Backbone interact. energy: -0.296 local terms energy: -157.839836 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -486.721547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.721547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.721547 (E_RNA) where: Base-Base interactions energy: -330.740 where: short stacking energy: -140.892 Base-Backbone interact. energy: -0.176 local terms energy: -155.804818 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -36.342 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -42.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -454.534906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.534906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.534906 (E_RNA) where: Base-Base interactions energy: -301.490 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.860 local terms energy: -152.185105 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -39.211 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: 104 Temperature: 1.050000 Total energy: -469.411378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.411378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.411378 (E_RNA) where: Base-Base interactions energy: -325.028 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.747 local terms energy: -143.637100 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -399.017627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.017627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.017627 (E_RNA) where: Base-Base interactions energy: -257.198 where: short stacking energy: -120.198 Base-Backbone interact. energy: 0.088 local terms energy: -141.907568 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -32.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -410.491255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.491255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.491255 (E_RNA) where: Base-Base interactions energy: -270.138 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.348 local terms energy: -140.005213 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -34.012 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -180.846472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.846472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.846472 (E_RNA) where: Base-Base interactions energy: -80.645 where: short stacking energy: -55.654 Base-Backbone interact. energy: -0.062 local terms energy: -100.140120 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -17.184 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: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -165.020532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.020532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.020532 (E_RNA) where: Base-Base interactions energy: -74.989 where: short stacking energy: -50.086 Base-Backbone interact. energy: 0.386 local terms energy: -90.417487 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -1.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -158.753774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.753774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.753774 (E_RNA) where: Base-Base interactions energy: -82.224 where: short stacking energy: -48.904 Base-Backbone interact. energy: -0.168 local terms energy: -76.361677 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -5.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -136.446624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.446624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.446624 (E_RNA) where: Base-Base interactions energy: -39.031 where: short stacking energy: -35.700 Base-Backbone interact. energy: -0.213 local terms energy: -97.202362 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -504.806267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806267 (E_RNA) where: Base-Base interactions energy: -346.199 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.071 local terms energy: -158.535456 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -43.887 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: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -461.256966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.256966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.256966 (E_RNA) where: Base-Base interactions energy: -309.874 where: short stacking energy: -133.852 Base-Backbone interact. energy: -0.760 local terms energy: -150.623175 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -492.367790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.367790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.367790 (E_RNA) where: Base-Base interactions energy: -339.244 where: short stacking energy: -145.822 Base-Backbone interact. energy: -0.094 local terms energy: -153.029472 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -467.910758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.910758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.910758 (E_RNA) where: Base-Base interactions energy: -317.016 where: short stacking energy: -135.727 Base-Backbone interact. energy: -1.067 local terms energy: -149.827989 where: bonds (distance) C4'-P energy: -32.723 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -385.585601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.585601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.585601 (E_RNA) where: Base-Base interactions energy: -258.998 where: short stacking energy: -120.206 Base-Backbone interact. energy: -1.446 local terms energy: -125.141497 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -398.425473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.425473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.425473 (E_RNA) where: Base-Base interactions energy: -281.129 where: short stacking energy: -108.681 Base-Backbone interact. energy: -0.572 local terms energy: -116.723742 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -28.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -175.484307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.484307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.484307 (E_RNA) where: Base-Base interactions energy: -76.163 where: short stacking energy: -51.620 Base-Backbone interact. energy: -0.456 local terms energy: -98.865084 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -155.039179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.039179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.039179 (E_RNA) where: Base-Base interactions energy: -71.378 where: short stacking energy: -48.076 Base-Backbone interact. energy: 2.179 local terms energy: -85.840412 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: 9.608 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: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -131.775944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.775944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.775944 (E_RNA) where: Base-Base interactions energy: -46.969 where: short stacking energy: -31.290 Base-Backbone interact. energy: -0.444 local terms energy: -84.363042 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -146.154393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.154393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.154393 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.147 local terms energy: -102.968585 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -8.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -503.021122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.021122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.021122 (E_RNA) where: Base-Base interactions energy: -349.832 where: short stacking energy: -156.908 Base-Backbone interact. energy: 0.772 local terms energy: -153.960900 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -45.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -473.328362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.328362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.328362 (E_RNA) where: Base-Base interactions energy: -327.177 where: short stacking energy: -143.863 Base-Backbone interact. energy: -0.177 local terms energy: -145.974582 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -38.612 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: 2 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -476.181055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.181055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.181055 (E_RNA) where: Base-Base interactions energy: -325.748 where: short stacking energy: -137.011 Base-Backbone interact. energy: 0.267 local terms energy: -150.699520 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -464.871260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.871260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.871260 (E_RNA) where: Base-Base interactions energy: -318.212 where: short stacking energy: -136.672 Base-Backbone interact. energy: 0.606 local terms energy: -147.264939 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -447.103697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.103697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.103697 (E_RNA) where: Base-Base interactions energy: -317.485 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.056 local terms energy: -129.562850 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -409.166503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.166503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.166503 (E_RNA) where: Base-Base interactions energy: -270.793 where: short stacking energy: -120.968 Base-Backbone interact. energy: -1.689 local terms energy: -136.684210 where: bonds (distance) C4'-P energy: -30.791 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -35.549 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: 3 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -169.679938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.679938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.679938 (E_RNA) where: Base-Base interactions energy: -87.359 where: short stacking energy: -52.118 Base-Backbone interact. energy: -0.963 local terms energy: -81.358260 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: 5.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -190.347635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.347635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.347635 (E_RNA) where: Base-Base interactions energy: -97.538 where: short stacking energy: -31.267 Base-Backbone interact. energy: 0.253 local terms energy: -93.062654 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: 5.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -150.833510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.833510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.833510 (E_RNA) where: Base-Base interactions energy: -57.130 where: short stacking energy: -56.134 Base-Backbone interact. energy: -0.521 local terms energy: -93.182728 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -16.542 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -140.644831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.644831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.644831 (E_RNA) where: Base-Base interactions energy: -53.104 where: short stacking energy: -35.899 Base-Backbone interact. energy: 0.286 local terms energy: -87.826576 where: bonds (distance) C4'-P energy: -30.819 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: 7.254 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: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -504.919404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.919404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.919404 (E_RNA) where: Base-Base interactions energy: -340.929 where: short stacking energy: -150.099 Base-Backbone interact. energy: -0.071 local terms energy: -163.920305 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -487.762751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.762751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.762751 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -141.971 Base-Backbone interact. energy: -0.269 local terms energy: -160.414091 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -43.944 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -470.503084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.503084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.503084 (E_RNA) where: Base-Base interactions energy: -319.187 where: short stacking energy: -150.207 Base-Backbone interact. energy: -0.071 local terms energy: -151.244764 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -43.339 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: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -447.868495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.868495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.868495 (E_RNA) where: Base-Base interactions energy: -302.204 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.022 local terms energy: -145.641943 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -40.010 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: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -463.979597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.979597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.979597 (E_RNA) where: Base-Base interactions energy: -319.776 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.506 local terms energy: -143.697113 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -40.242 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: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -351.471973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.471973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.471973 (E_RNA) where: Base-Base interactions energy: -221.313 where: short stacking energy: -105.932 Base-Backbone interact. energy: -0.982 local terms energy: -129.176167 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -172.111103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.111103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.111103 (E_RNA) where: Base-Base interactions energy: -71.845 where: short stacking energy: -50.855 Base-Backbone interact. energy: -1.134 local terms energy: -99.132108 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -150.533249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.533249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.533249 (E_RNA) where: Base-Base interactions energy: -58.803 where: short stacking energy: -42.902 Base-Backbone interact. energy: -0.792 local terms energy: -90.937899 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -148.870984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.870984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.870984 (E_RNA) where: Base-Base interactions energy: -53.959 where: short stacking energy: -44.415 Base-Backbone interact. energy: -0.780 local terms energy: -94.131623 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -144.315905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.315905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.315905 (E_RNA) where: Base-Base interactions energy: -58.313 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.611 local terms energy: -85.391297 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -504.558984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.558984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.558984 (E_RNA) where: Base-Base interactions energy: -340.774 where: short stacking energy: -151.273 Base-Backbone interact. energy: -0.033 local terms energy: -163.752756 where: bonds (distance) C4'-P energy: -32.063 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -481.903657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.903657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.903657 (E_RNA) where: Base-Base interactions energy: -320.402 where: short stacking energy: -134.442 Base-Backbone interact. energy: -0.624 local terms energy: -160.877504 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -470.051901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.051901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.051901 (E_RNA) where: Base-Base interactions energy: -314.114 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.101 local terms energy: -155.837179 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -445.417739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.417739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.417739 (E_RNA) where: Base-Base interactions energy: -299.917 where: short stacking energy: -126.533 Base-Backbone interact. energy: -0.034 local terms energy: -145.467397 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -38.634 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: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -472.466948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.466948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.466948 (E_RNA) where: Base-Base interactions energy: -327.700 where: short stacking energy: -143.119 Base-Backbone interact. energy: -0.377 local terms energy: -144.389217 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -390.155254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.155254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.155254 (E_RNA) where: Base-Base interactions energy: -248.039 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.885 local terms energy: -141.231478 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -169.781369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.781369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.781369 (E_RNA) where: Base-Base interactions energy: -64.531 where: short stacking energy: -58.758 Base-Backbone interact. energy: -0.439 local terms energy: -104.810604 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -21.499 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -16.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -148.812704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.812704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.812704 (E_RNA) where: Base-Base interactions energy: -61.917 where: short stacking energy: -56.212 Base-Backbone interact. energy: -0.400 local terms energy: -86.494860 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: 1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -155.982606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.982606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.982606 (E_RNA) where: Base-Base interactions energy: -73.074 where: short stacking energy: -44.431 Base-Backbone interact. energy: 0.936 local terms energy: -83.843842 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -168.656324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.656324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.656324 (E_RNA) where: Base-Base interactions energy: -75.400 where: short stacking energy: -43.919 Base-Backbone interact. energy: 0.677 local terms energy: -93.933478 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -7.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -504.791540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.791540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.791540 (E_RNA) where: Base-Base interactions energy: -334.614 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.080 local terms energy: -170.097429 where: bonds (distance) C4'-P energy: -31.401 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -500.685653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.685653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.685653 (E_RNA) where: Base-Base interactions energy: -338.100 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.078 local terms energy: -162.508005 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -461.720298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.720298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.720298 (E_RNA) where: Base-Base interactions energy: -297.882 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.100 local terms energy: -163.738236 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.455 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -485.803639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.803639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.803639 (E_RNA) where: Base-Base interactions energy: -333.819 where: short stacking energy: -141.157 Base-Backbone interact. energy: -0.118 local terms energy: -151.867292 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -434.877380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.877380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.877380 (E_RNA) where: Base-Base interactions energy: -297.958 where: short stacking energy: -126.886 Base-Backbone interact. energy: -0.024 local terms energy: -136.895452 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -33.868 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -389.409047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.409047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.409047 (E_RNA) where: Base-Base interactions energy: -248.070 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.520 local terms energy: -140.819309 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -215.725408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.725408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.725408 (E_RNA) where: Base-Base interactions energy: -93.801 where: short stacking energy: -57.537 Base-Backbone interact. energy: -1.401 local terms energy: -120.523282 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -11.697 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: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -142.454581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.454581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.454581 (E_RNA) where: Base-Base interactions energy: -39.342 where: short stacking energy: -36.747 Base-Backbone interact. energy: -0.419 local terms energy: -102.693244 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: 1.734 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: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -151.251751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.251751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.251751 (E_RNA) where: Base-Base interactions energy: -54.884 where: short stacking energy: -51.616 Base-Backbone interact. energy: -1.416 local terms energy: -94.951661 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -144.103787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.103787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.103787 (E_RNA) where: Base-Base interactions energy: -57.488 where: short stacking energy: -45.704 Base-Backbone interact. energy: -1.530 local terms energy: -85.085568 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -493.049640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.049640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.049640 (E_RNA) where: Base-Base interactions energy: -328.511 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.305 local terms energy: -164.233632 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -43.117 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: 110 Temperature: 0.950000 Total energy: -500.719633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.719633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.719633 (E_RNA) where: Base-Base interactions energy: -334.073 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.235 local terms energy: -166.411744 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -40.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -486.443384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.443384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.443384 (E_RNA) where: Base-Base interactions energy: -330.777 where: short stacking energy: -139.487 Base-Backbone interact. energy: -0.054 local terms energy: -155.612020 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -437.522698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.522698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.522698 (E_RNA) where: Base-Base interactions energy: -288.413 where: short stacking energy: -127.847 Base-Backbone interact. energy: -0.319 local terms energy: -148.790951 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -40.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -441.876941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.876941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.876941 (E_RNA) where: Base-Base interactions energy: -284.390 where: short stacking energy: -127.130 Base-Backbone interact. energy: -1.265 local terms energy: -156.221621 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -439.885221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.885221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.885221 (E_RNA) where: Base-Base interactions energy: -295.622 where: short stacking energy: -120.025 Base-Backbone interact. energy: -0.272 local terms energy: -143.991344 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -32.738 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: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -155.128618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.128618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.128618 (E_RNA) where: Base-Base interactions energy: -57.693 where: short stacking energy: -54.011 Base-Backbone interact. energy: -0.041 local terms energy: -97.393878 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -3.421 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -145.121178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.121178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.121178 (E_RNA) where: Base-Base interactions energy: -53.010 where: short stacking energy: -41.149 Base-Backbone interact. energy: -0.781 local terms energy: -91.329844 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: 3.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -155.950634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.950634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.950634 (E_RNA) where: Base-Base interactions energy: -64.445 where: short stacking energy: -36.476 Base-Backbone interact. energy: 0.642 local terms energy: -92.147231 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: 2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -131.824913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.824913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.824913 (E_RNA) where: Base-Base interactions energy: -42.077 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.986 local terms energy: -88.762301 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: 1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -506.127309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.127309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.127309 (E_RNA) where: Base-Base interactions energy: -344.109 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.148 local terms energy: -161.869746 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.311 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: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -504.806834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.806834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806834 (E_RNA) where: Base-Base interactions energy: -340.955 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.211 local terms energy: -163.640628 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -488.397730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.397730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.397730 (E_RNA) where: Base-Base interactions energy: -338.784 where: short stacking energy: -138.231 Base-Backbone interact. energy: -0.458 local terms energy: -149.155586 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -454.217897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.217897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.217897 (E_RNA) where: Base-Base interactions energy: -304.303 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.721 local terms energy: -149.193840 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -39.809 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: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -443.631276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.631276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.631276 (E_RNA) where: Base-Base interactions energy: -298.993 where: short stacking energy: -138.911 Base-Backbone interact. energy: 4.146 local terms energy: -148.784355 where: bonds (distance) C4'-P energy: -32.146 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -37.473 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: 7 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -434.419953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.419953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.419953 (E_RNA) where: Base-Base interactions energy: -286.726 where: short stacking energy: -119.894 Base-Backbone interact. energy: -0.693 local terms energy: -147.000930 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -175.894069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.894069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.894069 (E_RNA) where: Base-Base interactions energy: -65.118 where: short stacking energy: -49.990 Base-Backbone interact. energy: -0.972 local terms energy: -109.804672 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -8.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -189.758725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.758725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.758725 (E_RNA) where: Base-Base interactions energy: -89.904 where: short stacking energy: -55.605 Base-Backbone interact. energy: -0.726 local terms energy: -99.129004 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -128.562922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.562922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.562922 (E_RNA) where: Base-Base interactions energy: -41.909 where: short stacking energy: -37.533 Base-Backbone interact. energy: 3.205 local terms energy: -89.858938 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: 3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -150.780950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.780950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.780950 (E_RNA) where: Base-Base interactions energy: -65.126 where: short stacking energy: -36.245 Base-Backbone interact. energy: -0.714 local terms energy: -84.941279 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -22.501 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: 2.973 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: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -511.796075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.796075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.796075 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -154.161 Base-Backbone interact. energy: -0.104 local terms energy: -165.816962 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -497.654089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.654089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.654089 (E_RNA) where: Base-Base interactions energy: -336.619 where: short stacking energy: -150.148 Base-Backbone interact. energy: -1.102 local terms energy: -159.932506 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -34.548 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -44.899 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: 112 Temperature: 1.000000 Total energy: -485.132280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.132280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.132280 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -138.546 Base-Backbone interact. energy: 0.445 local terms energy: -148.304418 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -453.232204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.232204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.232204 (E_RNA) where: Base-Base interactions energy: -321.884 where: short stacking energy: -124.058 Base-Backbone interact. energy: 0.019 local terms energy: -131.367542 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -455.128328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.128328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.128328 (E_RNA) where: Base-Base interactions energy: -319.311 where: short stacking energy: -126.394 Base-Backbone interact. energy: -0.142 local terms energy: -135.675124 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -37.857 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: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -430.392446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.392446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.392446 (E_RNA) where: Base-Base interactions energy: -304.672 where: short stacking energy: -124.575 Base-Backbone interact. energy: -0.436 local terms energy: -125.284098 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -244.866114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.866114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.866114 (E_RNA) where: Base-Base interactions energy: -137.657 where: short stacking energy: -73.519 Base-Backbone interact. energy: 0.118 local terms energy: -107.326495 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -12.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -163.373916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.373916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.373916 (E_RNA) where: Base-Base interactions energy: -67.199 where: short stacking energy: -49.650 Base-Backbone interact. energy: -1.520 local terms energy: -94.654112 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -3.605 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: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -149.994049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.994049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.994049 (E_RNA) where: Base-Base interactions energy: -60.946 where: short stacking energy: -43.962 Base-Backbone interact. energy: -0.430 local terms energy: -88.618575 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -140.135097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.135097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.135097 (E_RNA) where: Base-Base interactions energy: -40.120 where: short stacking energy: -31.716 Base-Backbone interact. energy: -0.706 local terms energy: -99.309716 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -506.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.255352 (E_RNA) where: Base-Base interactions energy: -333.570 where: short stacking energy: -146.606 Base-Backbone interact. energy: -0.006 local terms energy: -172.679790 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -35.345 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -47.817 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: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -495.402659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.402659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.402659 (E_RNA) where: Base-Base interactions energy: -336.775 where: short stacking energy: -147.983 Base-Backbone interact. energy: -0.252 local terms energy: -158.375661 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -42.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -473.979163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.979163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.979163 (E_RNA) where: Base-Base interactions energy: -324.376 where: short stacking energy: -131.738 Base-Backbone interact. energy: -1.065 local terms energy: -148.537996 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -467.125141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.125141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.125141 (E_RNA) where: Base-Base interactions energy: -314.210 where: short stacking energy: -138.432 Base-Backbone interact. energy: 2.939 local terms energy: -155.853323 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -45.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -434.314763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.314763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.314763 (E_RNA) where: Base-Base interactions energy: -289.407 where: short stacking energy: -113.861 Base-Backbone interact. energy: 0.023 local terms energy: -144.930237 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -36.751 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -416.960215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.960215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.960215 (E_RNA) where: Base-Base interactions energy: -284.958 where: short stacking energy: -121.848 Base-Backbone interact. energy: -0.444 local terms energy: -131.557561 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -229.945445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.945445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.945445 (E_RNA) where: Base-Base interactions energy: -116.245 where: short stacking energy: -51.769 Base-Backbone interact. energy: -0.603 local terms energy: -113.098012 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -155.273638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.273638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.273638 (E_RNA) where: Base-Base interactions energy: -60.928 where: short stacking energy: -45.851 Base-Backbone interact. energy: -0.646 local terms energy: -93.699291 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -132.888532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.888532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.888532 (E_RNA) where: Base-Base interactions energy: -49.072 where: short stacking energy: -40.428 Base-Backbone interact. energy: -1.731 local terms energy: -82.086252 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: 4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -136.486026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.486026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.486026 (E_RNA) where: Base-Base interactions energy: -56.795 where: short stacking energy: -47.925 Base-Backbone interact. energy: -0.555 local terms energy: -79.136325 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: 0.318 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: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -511.014837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.014837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.014837 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.742 local terms energy: -161.106609 where: bonds (distance) C4'-P energy: -34.781 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -42.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -497.581042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.581042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.581042 (E_RNA) where: Base-Base interactions energy: -334.546 where: short stacking energy: -150.679 Base-Backbone interact. energy: -0.513 local terms energy: -162.522644 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -41.746 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: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -475.105093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.105093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.105093 (E_RNA) where: Base-Base interactions energy: -329.275 where: short stacking energy: -130.182 Base-Backbone interact. energy: -1.230 local terms energy: -144.599673 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -469.406273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.406273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.406273 (E_RNA) where: Base-Base interactions energy: -314.657 where: short stacking energy: -140.510 Base-Backbone interact. energy: -0.886 local terms energy: -153.862693 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -435.301872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.301872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.301872 (E_RNA) where: Base-Base interactions energy: -296.493 where: short stacking energy: -129.424 Base-Backbone interact. energy: -0.280 local terms energy: -138.528275 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -435.729445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.729445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.729445 (E_RNA) where: Base-Base interactions energy: -302.837 where: short stacking energy: -120.233 Base-Backbone interact. energy: -0.506 local terms energy: -132.385895 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -32.511 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: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -202.310224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.310224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.310224 (E_RNA) where: Base-Base interactions energy: -97.922 where: short stacking energy: -67.620 Base-Backbone interact. energy: 0.908 local terms energy: -105.296134 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -221.330189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.330189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.330189 (E_RNA) where: Base-Base interactions energy: -115.718 where: short stacking energy: -54.689 Base-Backbone interact. energy: -0.882 local terms energy: -104.730066 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -6.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -156.633041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.633041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.633041 (E_RNA) where: Base-Base interactions energy: -58.380 where: short stacking energy: -55.161 Base-Backbone interact. energy: 0.273 local terms energy: -98.526212 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -125.081419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.081419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.081419 (E_RNA) where: Base-Base interactions energy: -47.139 where: short stacking energy: -33.825 Base-Backbone interact. energy: 0.439 local terms energy: -78.381888 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: 10.375 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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -501.899343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.899343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.899343 (E_RNA) where: Base-Base interactions energy: -337.799 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.447 local terms energy: -163.653524 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -492.909176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.909176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.909176 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.363 local terms energy: -152.706688 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -41.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -462.025337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.025337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.025337 (E_RNA) where: Base-Base interactions energy: -322.791 where: short stacking energy: -139.358 Base-Backbone interact. energy: -1.348 local terms energy: -137.885999 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -42.675 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: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -454.626693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.626693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.626693 (E_RNA) where: Base-Base interactions energy: -306.882 where: short stacking energy: -140.118 Base-Backbone interact. energy: 1.774 local terms energy: -149.517983 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -40.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -442.978133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.978133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.978133 (E_RNA) where: Base-Base interactions energy: -304.944 where: short stacking energy: -120.005 Base-Backbone interact. energy: -0.329 local terms energy: -137.704897 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -421.747004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.747004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.747004 (E_RNA) where: Base-Base interactions energy: -285.879 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.703 local terms energy: -135.164664 where: bonds (distance) C4'-P energy: -32.051 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -218.658205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.658205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.658205 (E_RNA) where: Base-Base interactions energy: -112.568 where: short stacking energy: -52.474 Base-Backbone interact. energy: 0.009 local terms energy: -106.099383 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -6.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -169.801656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.801656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.801656 (E_RNA) where: Base-Base interactions energy: -76.612 where: short stacking energy: -62.515 Base-Backbone interact. energy: -0.125 local terms energy: -93.064681 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -225.878510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.878510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.878510 (E_RNA) where: Base-Base interactions energy: -119.149 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.335 local terms energy: -106.394795 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -14.387 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: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -155.181834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.181834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.181834 (E_RNA) where: Base-Base interactions energy: -68.527 where: short stacking energy: -50.299 Base-Backbone interact. energy: 0.608 local terms energy: -87.262763 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -12.309 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -5.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -498.368499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.368499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.368499 (E_RNA) where: Base-Base interactions energy: -339.547 where: short stacking energy: -150.118 Base-Backbone interact. energy: -1.636 local terms energy: -157.185299 where: bonds (distance) C4'-P energy: -30.832 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -45.240 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: 2 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -488.113542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.113542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.113542 (E_RNA) where: Base-Base interactions energy: -332.084 where: short stacking energy: -146.621 Base-Backbone interact. energy: -0.401 local terms energy: -155.628885 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -41.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -468.150713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.150713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.150713 (E_RNA) where: Base-Base interactions energy: -316.001 where: short stacking energy: -147.657 Base-Backbone interact. energy: -0.574 local terms energy: -151.575600 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -42.314 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: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -435.447806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.447806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.447806 (E_RNA) where: Base-Base interactions energy: -295.479 where: short stacking energy: -125.581 Base-Backbone interact. energy: -0.118 local terms energy: -139.851105 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -449.650365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.650365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.650365 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -138.095 Base-Backbone interact. energy: -0.398 local terms energy: -152.002709 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -425.495408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.495408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.495408 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -121.790 Base-Backbone interact. energy: -0.217 local terms energy: -136.443117 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -239.761204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.761204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.761204 (E_RNA) where: Base-Base interactions energy: -127.039 where: short stacking energy: -73.623 Base-Backbone interact. energy: -0.494 local terms energy: -112.227426 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -9.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -186.024950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.024950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.024950 (E_RNA) where: Base-Base interactions energy: -82.869 where: short stacking energy: -52.278 Base-Backbone interact. energy: -0.801 local terms energy: -102.354574 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -254.463875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.463875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.463875 (E_RNA) where: Base-Base interactions energy: -147.935 where: short stacking energy: -66.261 Base-Backbone interact. energy: -0.401 local terms energy: -106.128378 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -34.159 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -8.723 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: 10, replica: 10 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -125.361745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.361745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.361745 (E_RNA) where: Base-Base interactions energy: -44.235 where: short stacking energy: -36.519 Base-Backbone interact. energy: -0.705 local terms energy: -80.421789 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -1.958 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: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -498.470971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.470971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.470971 (E_RNA) where: Base-Base interactions energy: -338.723 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.752 local terms energy: -158.996284 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -498.197289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.197289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.197289 (E_RNA) where: Base-Base interactions energy: -337.844 where: short stacking energy: -141.510 Base-Backbone interact. energy: -0.902 local terms energy: -159.451853 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -33.886 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -43.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -458.380800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.380800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.380800 (E_RNA) where: Base-Base interactions energy: -308.708 where: short stacking energy: -128.887 Base-Backbone interact. energy: -0.726 local terms energy: -148.946452 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -456.112340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.112340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.112340 (E_RNA) where: Base-Base interactions energy: -309.611 where: short stacking energy: -137.730 Base-Backbone interact. energy: 0.150 local terms energy: -146.650868 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -35.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -444.712584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.712584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.712584 (E_RNA) where: Base-Base interactions energy: -305.354 where: short stacking energy: -120.769 Base-Backbone interact. energy: -2.128 local terms energy: -137.230255 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -432.370402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.370402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.370402 (E_RNA) where: Base-Base interactions energy: -310.495 where: short stacking energy: -128.662 Base-Backbone interact. energy: -0.235 local terms energy: -121.640360 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -201.572598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.572598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.572598 (E_RNA) where: Base-Base interactions energy: -105.310 where: short stacking energy: -61.646 Base-Backbone interact. energy: -0.397 local terms energy: -95.865260 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -9.322 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: 117 Temperature: 1.250000 Total energy: -232.492799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.492799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.492799 (E_RNA) where: Base-Base interactions energy: -126.744 where: short stacking energy: -55.638 Base-Backbone interact. energy: 0.982 local terms energy: -106.730785 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -7.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -150.382504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.382504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.382504 (E_RNA) where: Base-Base interactions energy: -55.623 where: short stacking energy: -48.308 Base-Backbone interact. energy: -1.498 local terms energy: -93.260557 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -161.213816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.213816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.213816 (E_RNA) where: Base-Base interactions energy: -62.067 where: short stacking energy: -46.035 Base-Backbone interact. energy: -0.627 local terms energy: -98.519068 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -5.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -499.949393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.949393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.949393 (E_RNA) where: Base-Base interactions energy: -331.951 where: short stacking energy: -142.152 Base-Backbone interact. energy: -0.525 local terms energy: -167.473769 where: bonds (distance) C4'-P energy: -32.602 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -489.549785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.549785 (E_RNA) where: Base-Base interactions energy: -329.415 where: short stacking energy: -151.141 Base-Backbone interact. energy: -1.859 local terms energy: -158.275101 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -45.633 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: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -461.922376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.922376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.922376 (E_RNA) where: Base-Base interactions energy: -306.644 where: short stacking energy: -128.591 Base-Backbone interact. energy: -0.466 local terms energy: -154.812418 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -38.611 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: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -441.883983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.883983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.883983 (E_RNA) where: Base-Base interactions energy: -288.667 where: short stacking energy: -134.090 Base-Backbone interact. energy: 0.279 local terms energy: -153.495985 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -446.702495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.702495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.702495 (E_RNA) where: Base-Base interactions energy: -298.469 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.619 local terms energy: -147.614178 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -408.361895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.361895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.361895 (E_RNA) where: Base-Base interactions energy: -270.568 where: short stacking energy: -119.847 Base-Backbone interact. energy: -0.099 local terms energy: -137.694139 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -36.047 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: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -274.833268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.833268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.833268 (E_RNA) where: Base-Base interactions energy: -171.250 where: short stacking energy: -75.278 Base-Backbone interact. energy: -0.064 local terms energy: -103.519360 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -165.815754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.815754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.815754 (E_RNA) where: Base-Base interactions energy: -76.650 where: short stacking energy: -46.721 Base-Backbone interact. energy: 0.441 local terms energy: -89.606655 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: 6.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -168.104405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.104405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.104405 (E_RNA) where: Base-Base interactions energy: -77.705 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.295 local terms energy: -90.104033 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.429 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: 10, replica: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -135.530018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.530018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.530018 (E_RNA) where: Base-Base interactions energy: -53.731 where: short stacking energy: -28.628 Base-Backbone interact. energy: 2.596 local terms energy: -84.394701 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: 7.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -501.816650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.816650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.816650 (E_RNA) where: Base-Base interactions energy: -340.340 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.663 local terms energy: -160.813187 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -45.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -475.139084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.139084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.139084 (E_RNA) where: Base-Base interactions energy: -314.569 where: short stacking energy: -143.067 Base-Backbone interact. energy: -0.008 local terms energy: -160.562312 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -466.920781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.920781 (E_RNA) where: Base-Base interactions energy: -305.508 where: short stacking energy: -137.663 Base-Backbone interact. energy: -0.699 local terms energy: -160.713521 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -43.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -452.484889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.484889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.484889 (E_RNA) where: Base-Base interactions energy: -305.328 where: short stacking energy: -139.274 Base-Backbone interact. energy: 0.206 local terms energy: -147.363241 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -36.145 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -423.798944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.798944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.798944 (E_RNA) where: Base-Base interactions energy: -291.184 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.105 local terms energy: -132.509717 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -36.272 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -396.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.113577 (E_RNA) where: Base-Base interactions energy: -255.339 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.961 local terms energy: -139.813621 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -28.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -294.893699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.893699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.893699 (E_RNA) where: Base-Base interactions energy: -175.931 where: short stacking energy: -82.773 Base-Backbone interact. energy: -2.473 local terms energy: -116.489238 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -159.802006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.802006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.802006 (E_RNA) where: Base-Base interactions energy: -65.732 where: short stacking energy: -53.318 Base-Backbone interact. energy: -0.315 local terms energy: -93.754954 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -10.687 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: 119 Temperature: 1.300000 Total energy: -140.921828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.921828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.921828 (E_RNA) where: Base-Base interactions energy: -50.001 where: short stacking energy: -42.124 Base-Backbone interact. energy: -0.406 local terms energy: -90.514607 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: 2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -143.159819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.159819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.159819 (E_RNA) where: Base-Base interactions energy: -47.819 where: short stacking energy: -41.675 Base-Backbone interact. energy: -0.471 local terms energy: -94.869857 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: 2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -509.597353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.597353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.597353 (E_RNA) where: Base-Base interactions energy: -341.488 where: short stacking energy: -156.686 Base-Backbone interact. energy: -0.472 local terms energy: -167.637516 where: bonds (distance) C4'-P energy: -35.077 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -49.375 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -472.133501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.133501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.133501 (E_RNA) where: Base-Base interactions energy: -321.251 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.263 local terms energy: -150.619761 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -45.674 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: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -466.859672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.859672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.859672 (E_RNA) where: Base-Base interactions energy: -317.965 where: short stacking energy: -140.744 Base-Backbone interact. energy: -0.663 local terms energy: -148.231058 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -456.736463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.736463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.736463 (E_RNA) where: Base-Base interactions energy: -311.279 where: short stacking energy: -120.108 Base-Backbone interact. energy: 0.056 local terms energy: -145.513700 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -435.572785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.572785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.572785 (E_RNA) where: Base-Base interactions energy: -287.762 where: short stacking energy: -125.091 Base-Backbone interact. energy: -0.604 local terms energy: -147.206828 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -407.455922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.455922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.455922 (E_RNA) where: Base-Base interactions energy: -271.078 where: short stacking energy: -128.046 Base-Backbone interact. energy: 1.598 local terms energy: -137.975203 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -38.074 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: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -303.550377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.550377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.550377 (E_RNA) where: Base-Base interactions energy: -184.442 where: short stacking energy: -78.485 Base-Backbone interact. energy: -0.524 local terms energy: -118.584452 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -168.058548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.058548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.058548 (E_RNA) where: Base-Base interactions energy: -67.090 where: short stacking energy: -55.795 Base-Backbone interact. energy: -0.168 local terms energy: -100.799747 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -142.076504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.076504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.076504 (E_RNA) where: Base-Base interactions energy: -56.535 where: short stacking energy: -49.578 Base-Backbone interact. energy: -0.550 local terms energy: -84.992267 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -136.736380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.736380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.736380 (E_RNA) where: Base-Base interactions energy: -48.116 where: short stacking energy: -38.807 Base-Backbone interact. energy: -0.131 local terms energy: -88.489625 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -497.054419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.054419 (E_RNA) where: Base-Base interactions energy: -341.142 where: short stacking energy: -146.551 Base-Backbone interact. energy: -0.174 local terms energy: -155.738665 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -45.065 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -487.493942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.493942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.493942 (E_RNA) where: Base-Base interactions energy: -317.896 where: short stacking energy: -135.307 Base-Backbone interact. energy: -1.202 local terms energy: -168.395677 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -37.458 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -46.570 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: 121 Temperature: 1.000000 Total energy: -458.853547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.853547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.853547 (E_RNA) where: Base-Base interactions energy: -306.733 where: short stacking energy: -137.459 Base-Backbone interact. energy: -0.049 local terms energy: -152.072117 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -42.176 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: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -438.968208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.968208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.968208 (E_RNA) where: Base-Base interactions energy: -302.130 where: short stacking energy: -130.900 Base-Backbone interact. energy: -1.097 local terms energy: -135.741437 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -436.487639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.487639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.487639 (E_RNA) where: Base-Base interactions energy: -301.083 where: short stacking energy: -123.425 Base-Backbone interact. energy: -0.139 local terms energy: -135.265423 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -32.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -346.245456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.245456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.245456 (E_RNA) where: Base-Base interactions energy: -214.714 where: short stacking energy: -107.044 Base-Backbone interact. energy: -0.412 local terms energy: -131.119657 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -24.383 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: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -374.866596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.866596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.866596 (E_RNA) where: Base-Base interactions energy: -241.556 where: short stacking energy: -107.782 Base-Backbone interact. energy: 0.757 local terms energy: -134.067503 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -27.487 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: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -165.770396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.770396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.770396 (E_RNA) where: Base-Base interactions energy: -68.735 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.085 local terms energy: -96.950978 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -151.899994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.899994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.899994 (E_RNA) where: Base-Base interactions energy: -46.717 where: short stacking energy: -46.717 Base-Backbone interact. energy: -0.661 local terms energy: -104.522638 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -17.477 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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -139.508763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.508763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.508763 (E_RNA) where: Base-Base interactions energy: -60.477 where: short stacking energy: -34.016 Base-Backbone interact. energy: 1.594 local terms energy: -80.625801 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: 5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -500.743093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.743093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.743093 (E_RNA) where: Base-Base interactions energy: -337.964 where: short stacking energy: -145.527 Base-Backbone interact. energy: -0.113 local terms energy: -162.666680 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -495.019032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.019032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.019032 (E_RNA) where: Base-Base interactions energy: -336.802 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.122 local terms energy: -158.094302 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -451.200670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.200670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.200670 (E_RNA) where: Base-Base interactions energy: -299.974 where: short stacking energy: -132.480 Base-Backbone interact. energy: -1.257 local terms energy: -149.969967 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -41.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -445.653528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.653528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.653528 (E_RNA) where: Base-Base interactions energy: -300.887 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.195 local terms energy: -144.572059 where: bonds (distance) C4'-P energy: -32.687 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -34.341 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: 122 Temperature: 1.100000 Total energy: -436.422477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.422477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.422477 (E_RNA) where: Base-Base interactions energy: -293.822 where: short stacking energy: -110.182 Base-Backbone interact. energy: -0.603 local terms energy: -141.997769 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -34.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -379.739273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.739273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.739273 (E_RNA) where: Base-Base interactions energy: -241.289 where: short stacking energy: -118.711 Base-Backbone interact. energy: -0.016 local terms energy: -138.434087 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -333.872150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.872150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.872150 (E_RNA) where: Base-Base interactions energy: -208.559 where: short stacking energy: -96.702 Base-Backbone interact. energy: -1.086 local terms energy: -124.227503 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -31.244 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.034 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -148.452543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.452543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.452543 (E_RNA) where: Base-Base interactions energy: -68.953 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.608 local terms energy: -78.891787 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: 6.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -162.904970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.904970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.904970 (E_RNA) where: Base-Base interactions energy: -60.310 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.580 local terms energy: -102.014831 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -3.758 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: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -136.214187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.214187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.214187 (E_RNA) where: Base-Base interactions energy: -48.580 where: short stacking energy: -46.794 Base-Backbone interact. energy: 0.169 local terms energy: -87.802931 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -5.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -507.975846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.975846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.975846 (E_RNA) where: Base-Base interactions energy: -338.266 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.391 local terms energy: -169.319267 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.840 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: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -486.759806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.759806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.759806 (E_RNA) where: Base-Base interactions energy: -326.148 where: short stacking energy: -143.588 Base-Backbone interact. energy: -0.133 local terms energy: -160.478755 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -46.749 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -471.040105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.040105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.040105 (E_RNA) where: Base-Base interactions energy: -322.826 where: short stacking energy: -135.311 Base-Backbone interact. energy: -0.891 local terms energy: -147.323169 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -449.040306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040306 (E_RNA) where: Base-Base interactions energy: -294.528 where: short stacking energy: -128.036 Base-Backbone interact. energy: -0.970 local terms energy: -153.543061 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -43.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -428.615349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.615349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.615349 (E_RNA) where: Base-Base interactions energy: -303.198 where: short stacking energy: -112.400 Base-Backbone interact. energy: -0.215 local terms energy: -125.201810 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -346.453816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.453816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.453816 (E_RNA) where: Base-Base interactions energy: -221.709 where: short stacking energy: -102.635 Base-Backbone interact. energy: -0.717 local terms energy: -124.026944 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -21.888 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: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -342.944994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.944994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.944994 (E_RNA) where: Base-Base interactions energy: -218.052 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.232 local terms energy: -124.660527 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -181.550393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.550393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.550393 (E_RNA) where: Base-Base interactions energy: -95.080 where: short stacking energy: -41.460 Base-Backbone interact. energy: -0.164 local terms energy: -86.306198 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: 4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -139.395915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.395915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.395915 (E_RNA) where: Base-Base interactions energy: -53.649 where: short stacking energy: -47.152 Base-Backbone interact. energy: 1.143 local terms energy: -86.890521 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -149.363548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.363548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.363548 (E_RNA) where: Base-Base interactions energy: -61.959 where: short stacking energy: -40.544 Base-Backbone interact. energy: -0.840 local terms energy: -86.565025 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -500.470813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.470813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.470813 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.742 local terms energy: -162.390480 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -47.628 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: 6 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -478.060839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.060839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.060839 (E_RNA) where: Base-Base interactions energy: -324.053 where: short stacking energy: -140.460 Base-Backbone interact. energy: -0.455 local terms energy: -153.552787 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -40.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -449.682051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.682051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.682051 (E_RNA) where: Base-Base interactions energy: -298.963 where: short stacking energy: -125.397 Base-Backbone interact. energy: 0.347 local terms energy: -151.066429 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -447.292568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.292568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.292568 (E_RNA) where: Base-Base interactions energy: -300.180 where: short stacking energy: -129.663 Base-Backbone interact. energy: -0.125 local terms energy: -146.988300 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -384.846236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.846236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.846236 (E_RNA) where: Base-Base interactions energy: -242.617 where: short stacking energy: -119.184 Base-Backbone interact. energy: -0.195 local terms energy: -142.034122 where: bonds (distance) C4'-P energy: -34.901 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -41.964 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: 124 Temperature: 1.150000 Total energy: -431.523411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.523411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.523411 (E_RNA) where: Base-Base interactions energy: -297.082 where: short stacking energy: -122.669 Base-Backbone interact. energy: -0.420 local terms energy: -134.021041 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -335.703456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.703456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.703456 (E_RNA) where: Base-Base interactions energy: -205.298 where: short stacking energy: -95.723 Base-Backbone interact. energy: -0.219 local terms energy: -130.187080 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -13.968 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: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -175.302811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.302811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.302811 (E_RNA) where: Base-Base interactions energy: -79.199 where: short stacking energy: -45.711 Base-Backbone interact. energy: -1.039 local terms energy: -95.064904 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -0.937 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -152.933457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.933457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.933457 (E_RNA) where: Base-Base interactions energy: -61.542 where: short stacking energy: -50.647 Base-Backbone interact. energy: -0.448 local terms energy: -90.943582 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -135.165638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.165638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.165638 (E_RNA) where: Base-Base interactions energy: -42.555 where: short stacking energy: -34.338 Base-Backbone interact. energy: -0.812 local terms energy: -91.798427 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: 1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -495.835365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.835365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.835365 (E_RNA) where: Base-Base interactions energy: -341.582 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.144 local terms energy: -154.108612 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -35.201 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -489.941357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.941357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.941357 (E_RNA) where: Base-Base interactions energy: -328.289 where: short stacking energy: -147.634 Base-Backbone interact. energy: 0.864 local terms energy: -162.516135 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -453.291510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.291510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.291510 (E_RNA) where: Base-Base interactions energy: -303.805 where: short stacking energy: -133.470 Base-Backbone interact. energy: -0.251 local terms energy: -149.235747 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -458.902581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.902581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.902581 (E_RNA) where: Base-Base interactions energy: -316.413 where: short stacking energy: -139.569 Base-Backbone interact. energy: -0.376 local terms energy: -142.113440 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -43.937 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: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -389.117650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.117650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.117650 (E_RNA) where: Base-Base interactions energy: -249.000 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.990 local terms energy: -139.128229 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -420.476999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.476999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.476999 (E_RNA) where: Base-Base interactions energy: -282.728 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.032 local terms energy: -137.716543 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -33.693 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: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -328.789421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.789421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.789421 (E_RNA) where: Base-Base interactions energy: -207.973 where: short stacking energy: -92.458 Base-Backbone interact. energy: 0.072 local terms energy: -120.887519 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.657 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -164.608034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.608034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.608034 (E_RNA) where: Base-Base interactions energy: -78.420 where: short stacking energy: -40.447 Base-Backbone interact. energy: -0.474 local terms energy: -85.714238 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -2.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -140.793721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.793721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.793721 (E_RNA) where: Base-Base interactions energy: -47.918 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.114 local terms energy: -92.761543 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -152.200325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.200325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.200325 (E_RNA) where: Base-Base interactions energy: -53.495 where: short stacking energy: -44.392 Base-Backbone interact. energy: 1.378 local terms energy: -100.083866 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -14.182 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: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -503.574266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.574266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.574266 (E_RNA) where: Base-Base interactions energy: -343.721 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.666 local terms energy: -159.187063 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -489.502066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.502066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.502066 (E_RNA) where: Base-Base interactions energy: -328.947 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.226 local terms energy: -160.329075 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -42.091 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: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -463.240052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.240052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.240052 (E_RNA) where: Base-Base interactions energy: -310.270 where: short stacking energy: -132.686 Base-Backbone interact. energy: -0.640 local terms energy: -152.330136 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -39.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -447.572178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.572178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.572178 (E_RNA) where: Base-Base interactions energy: -291.906 where: short stacking energy: -135.258 Base-Backbone interact. energy: -0.131 local terms energy: -155.535564 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -429.825724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.825724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.825724 (E_RNA) where: Base-Base interactions energy: -301.688 where: short stacking energy: -129.122 Base-Backbone interact. energy: -0.574 local terms energy: -127.563832 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -368.091133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.091133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.091133 (E_RNA) where: Base-Base interactions energy: -241.363 where: short stacking energy: -106.266 Base-Backbone interact. energy: -0.523 local terms energy: -126.205416 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -28.178 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: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -326.060511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.060511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.060511 (E_RNA) where: Base-Base interactions energy: -195.514 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.368 local terms energy: -130.178688 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -165.857293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.857293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.857293 (E_RNA) where: Base-Base interactions energy: -63.494 where: short stacking energy: -45.751 Base-Backbone interact. energy: -0.603 local terms energy: -101.759733 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -7.921 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: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -145.811725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.811725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.811725 (E_RNA) where: Base-Base interactions energy: -44.115 where: short stacking energy: -40.530 Base-Backbone interact. energy: -0.349 local terms energy: -101.347760 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -24.738 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -3.714 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: 10 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -138.424851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.424851 (E_RNA) where: Base-Base interactions energy: -49.944 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.411 local terms energy: -88.069881 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: 0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -501.933890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.933890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.933890 (E_RNA) where: Base-Base interactions energy: -344.036 where: short stacking energy: -146.703 Base-Backbone interact. energy: -0.097 local terms energy: -157.801448 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -33.327 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -463.662722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.662722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.662722 (E_RNA) where: Base-Base interactions energy: -307.183 where: short stacking energy: -139.338 Base-Backbone interact. energy: -0.074 local terms energy: -156.405559 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -45.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -473.502488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.502488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.502488 (E_RNA) where: Base-Base interactions energy: -320.565 where: short stacking energy: -135.422 Base-Backbone interact. energy: 0.193 local terms energy: -153.130853 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -39.115 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: 127 Temperature: 1.050000 Total energy: -452.710359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.710359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.710359 (E_RNA) where: Base-Base interactions energy: -299.002 where: short stacking energy: -141.535 Base-Backbone interact. energy: -0.002 local terms energy: -153.705918 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -419.862877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.862877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.862877 (E_RNA) where: Base-Base interactions energy: -290.379 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.182 local terms energy: -129.301433 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -319.813648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.813648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.813648 (E_RNA) where: Base-Base interactions energy: -205.937 where: short stacking energy: -99.039 Base-Backbone interact. energy: -0.691 local terms energy: -113.185461 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -33.511 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -18.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -343.977235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.977235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.977235 (E_RNA) where: Base-Base interactions energy: -218.235 where: short stacking energy: -108.546 Base-Backbone interact. energy: -0.269 local terms energy: -125.473543 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -158.286365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.286365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.286365 (E_RNA) where: Base-Base interactions energy: -60.084 where: short stacking energy: -57.604 Base-Backbone interact. energy: 1.809 local terms energy: -100.010973 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -3.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -151.460919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.460919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.460919 (E_RNA) where: Base-Base interactions energy: -59.306 where: short stacking energy: -50.214 Base-Backbone interact. energy: -1.412 local terms energy: -90.742665 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -131.543148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.543148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.543148 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -30.248 Base-Backbone interact. energy: -0.459 local terms energy: -92.748854 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -469.104496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.104496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.104496 (E_RNA) where: Base-Base interactions energy: -311.326 where: short stacking energy: -134.828 Base-Backbone interact. energy: -0.354 local terms energy: -157.424057 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -490.282558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.282558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.282558 (E_RNA) where: Base-Base interactions energy: -332.186 where: short stacking energy: -135.278 Base-Backbone interact. energy: -0.903 local terms energy: -157.193256 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -474.333590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.333590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.333590 (E_RNA) where: Base-Base interactions energy: -319.207 where: short stacking energy: -136.471 Base-Backbone interact. energy: 1.752 local terms energy: -156.878350 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -43.710 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -431.294566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.294566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.294566 (E_RNA) where: Base-Base interactions energy: -286.443 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.119 local terms energy: -144.732802 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -427.815803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.815803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.815803 (E_RNA) where: Base-Base interactions energy: -287.628 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.156 local terms energy: -140.032202 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -32.709 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -40.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -361.939683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.939683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.939683 (E_RNA) where: Base-Base interactions energy: -242.713 where: short stacking energy: -110.035 Base-Backbone interact. energy: 0.900 local terms energy: -120.127345 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -10.872 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -343.965679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.965679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.965679 (E_RNA) where: Base-Base interactions energy: -215.578 where: short stacking energy: -106.053 Base-Backbone interact. energy: -0.562 local terms energy: -127.825855 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -138.194917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.194917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.194917 (E_RNA) where: Base-Base interactions energy: -51.969 where: short stacking energy: -33.641 Base-Backbone interact. energy: -0.822 local terms energy: -85.403573 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: 5.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -143.884624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.884624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.884624 (E_RNA) where: Base-Base interactions energy: -56.302 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.396 local terms energy: -87.186805 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: 2.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -135.232409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.232409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.232409 (E_RNA) where: Base-Base interactions energy: -37.299 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.197 local terms energy: -97.736256 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: 0.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -489.600846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.600846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.600846 (E_RNA) where: Base-Base interactions energy: -329.502 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.088 local terms energy: -160.011187 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -42.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -495.149416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.149416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.149416 (E_RNA) where: Base-Base interactions energy: -335.341 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.962 local terms energy: -158.845801 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -469.685516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.685516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.685516 (E_RNA) where: Base-Base interactions energy: -316.177 where: short stacking energy: -136.194 Base-Backbone interact. energy: -0.332 local terms energy: -153.176763 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -39.207 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: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -456.887782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.887782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.887782 (E_RNA) where: Base-Base interactions energy: -313.721 where: short stacking energy: -127.142 Base-Backbone interact. energy: -0.049 local terms energy: -143.117712 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -408.531776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.531776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.531776 (E_RNA) where: Base-Base interactions energy: -269.023 where: short stacking energy: -119.831 Base-Backbone interact. energy: -0.272 local terms energy: -139.236374 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -387.936297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.936297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.936297 (E_RNA) where: Base-Base interactions energy: -257.519 where: short stacking energy: -111.708 Base-Backbone interact. energy: -0.707 local terms energy: -129.710433 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -25.229 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: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -371.890866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.890866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.890866 (E_RNA) where: Base-Base interactions energy: -234.571 where: short stacking energy: -104.540 Base-Backbone interact. energy: 0.653 local terms energy: -137.972809 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -157.494453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.494453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.494453 (E_RNA) where: Base-Base interactions energy: -71.609 where: short stacking energy: -60.840 Base-Backbone interact. energy: -0.839 local terms energy: -85.046504 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: 0.095 tors. eta vs tors. theta energy: -4.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -138.416220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.416220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.416220 (E_RNA) where: Base-Base interactions energy: -49.315 where: short stacking energy: -49.038 Base-Backbone interact. energy: -0.318 local terms energy: -88.782444 where: bonds (distance) C4'-P energy: -34.267 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: 0.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -136.729196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.729196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.729196 (E_RNA) where: Base-Base interactions energy: -54.841 where: short stacking energy: -53.246 Base-Backbone interact. energy: -0.551 local terms energy: -81.337057 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -2.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -492.173204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.173204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.173204 (E_RNA) where: Base-Base interactions energy: -333.258 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.318 local terms energy: -158.597790 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -33.143 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -42.637 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: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -495.812430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.812430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.812430 (E_RNA) where: Base-Base interactions energy: -345.458 where: short stacking energy: -139.592 Base-Backbone interact. energy: -0.565 local terms energy: -149.789369 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -40.997 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: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -473.455510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.455510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.455510 (E_RNA) where: Base-Base interactions energy: -316.202 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.959 local terms energy: -156.294427 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -32.995 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -40.259 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -436.749288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.749288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.749288 (E_RNA) where: Base-Base interactions energy: -289.464 where: short stacking energy: -127.919 Base-Backbone interact. energy: -0.122 local terms energy: -147.163815 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -402.318848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.318848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.318848 (E_RNA) where: Base-Base interactions energy: -259.644 where: short stacking energy: -123.368 Base-Backbone interact. energy: 0.666 local terms energy: -143.340259 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -411.634971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.634971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.634971 (E_RNA) where: Base-Base interactions energy: -286.848 where: short stacking energy: -121.662 Base-Backbone interact. energy: -0.229 local terms energy: -124.558242 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -31.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -362.364164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.364164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.364164 (E_RNA) where: Base-Base interactions energy: -219.604 where: short stacking energy: -102.897 Base-Backbone interact. energy: 0.101 local terms energy: -142.860781 where: bonds (distance) C4'-P energy: -34.746 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -149.992232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.992232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.992232 (E_RNA) where: Base-Base interactions energy: -58.772 where: short stacking energy: -26.876 Base-Backbone interact. energy: -0.713 local terms energy: -90.507349 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: 6.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -130.720323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.720323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.720323 (E_RNA) where: Base-Base interactions energy: -40.727 where: short stacking energy: -32.397 Base-Backbone interact. energy: -0.746 local terms energy: -89.247740 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: 4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -186.188606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.188606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.188606 (E_RNA) where: Base-Base interactions energy: -86.353 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.510 local terms energy: -99.325278 where: bonds (distance) C4'-P energy: -30.005 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: 1.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -497.901499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.901499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.901499 (E_RNA) where: Base-Base interactions energy: -342.313 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.400 local terms energy: -155.188498 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -43.498 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: 2 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -494.647857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.647857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647857 (E_RNA) where: Base-Base interactions energy: -336.927 where: short stacking energy: -143.005 Base-Backbone interact. energy: -0.808 local terms energy: -156.912612 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -32.706 flat angles C4'-P-C4' energy: -32.398 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -475.562552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.562552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.562552 (E_RNA) where: Base-Base interactions energy: -326.568 where: short stacking energy: -139.170 Base-Backbone interact. energy: 0.206 local terms energy: -149.200326 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -39.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -431.301756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.301756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.301756 (E_RNA) where: Base-Base interactions energy: -290.655 where: short stacking energy: -127.964 Base-Backbone interact. energy: -0.503 local terms energy: -140.143093 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -422.559945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.559945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.559945 (E_RNA) where: Base-Base interactions energy: -280.430 where: short stacking energy: -134.859 Base-Backbone interact. energy: -0.466 local terms energy: -141.663571 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -39.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -437.963490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.963490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.963490 (E_RNA) where: Base-Base interactions energy: -284.889 where: short stacking energy: -130.843 Base-Backbone interact. energy: -0.253 local terms energy: -152.822126 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -36.115 flat angles P-C4'-P energy: -18.362 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -377.087471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.087471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.087471 (E_RNA) where: Base-Base interactions energy: -236.918 where: short stacking energy: -104.883 Base-Backbone interact. energy: 0.687 local terms energy: -140.856596 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -175.670047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.670047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.670047 (E_RNA) where: Base-Base interactions energy: -77.261 where: short stacking energy: -44.868 Base-Backbone interact. energy: -0.138 local terms energy: -98.271805 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -1.519 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: 131 Temperature: 1.300000 Total energy: -136.224552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.224552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.224552 (E_RNA) where: Base-Base interactions energy: -48.150 where: short stacking energy: -46.607 Base-Backbone interact. energy: 2.206 local terms energy: -90.279889 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -155.995094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.995094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.995094 (E_RNA) where: Base-Base interactions energy: -60.945 where: short stacking energy: -34.427 Base-Backbone interact. energy: 0.654 local terms energy: -95.703601 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: 0.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -511.107776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.107776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.107776 (E_RNA) where: Base-Base interactions energy: -341.407 where: short stacking energy: -146.753 Base-Backbone interact. energy: -0.381 local terms energy: -169.320178 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -38.391 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -478.129610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.129610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.129610 (E_RNA) where: Base-Base interactions energy: -323.092 where: short stacking energy: -133.325 Base-Backbone interact. energy: -0.755 local terms energy: -154.282623 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -41.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -429.202352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.202352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.202352 (E_RNA) where: Base-Base interactions energy: -278.637 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.582 local terms energy: -149.983051 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -466.201148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.201148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.201148 (E_RNA) where: Base-Base interactions energy: -324.074 where: short stacking energy: -151.080 Base-Backbone interact. energy: -0.062 local terms energy: -142.065113 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -16.389 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -437.608344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.608344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.608344 (E_RNA) where: Base-Base interactions energy: -294.428 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.377 local terms energy: -142.802829 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -432.008751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.008751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.008751 (E_RNA) where: Base-Base interactions energy: -279.235 where: short stacking energy: -117.827 Base-Backbone interact. energy: -0.457 local terms energy: -152.317279 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -39.023 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: 132 Temperature: 1.200000 Total energy: -363.294685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.294685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.294685 (E_RNA) where: Base-Base interactions energy: -231.999 where: short stacking energy: -105.176 Base-Backbone interact. energy: -0.456 local terms energy: -130.839962 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -32.139 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: 132 Temperature: 1.250000 Total energy: -159.825815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.825815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.825815 (E_RNA) where: Base-Base interactions energy: -64.434 where: short stacking energy: -37.743 Base-Backbone interact. energy: -1.083 local terms energy: -94.309192 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -5.732 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: 132 Temperature: 1.300000 Total energy: -149.336105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.336105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.336105 (E_RNA) where: Base-Base interactions energy: -49.269 where: short stacking energy: -38.438 Base-Backbone interact. energy: -0.171 local terms energy: -99.896262 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -10.252 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -129.263277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.263277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.263277 (E_RNA) where: Base-Base interactions energy: -44.999 where: short stacking energy: -32.191 Base-Backbone interact. energy: -0.481 local terms energy: -83.783748 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -15.343 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: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -498.479641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.479641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.479641 (E_RNA) where: Base-Base interactions energy: -340.211 where: short stacking energy: -142.540 Base-Backbone interact. energy: -0.162 local terms energy: -158.106936 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -42.922 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: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -476.370081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.370081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.370081 (E_RNA) where: Base-Base interactions energy: -315.257 where: short stacking energy: -134.788 Base-Backbone interact. energy: -0.056 local terms energy: -161.057453 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -34.792 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -27.773 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -438.594035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.594035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.594035 (E_RNA) where: Base-Base interactions energy: -292.848 where: short stacking energy: -133.759 Base-Backbone interact. energy: -0.822 local terms energy: -144.923783 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -34.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -468.254942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.254942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.254942 (E_RNA) where: Base-Base interactions energy: -320.576 where: short stacking energy: -137.211 Base-Backbone interact. energy: -0.218 local terms energy: -147.461146 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -38.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -459.120828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.120828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.120828 (E_RNA) where: Base-Base interactions energy: -313.123 where: short stacking energy: -140.071 Base-Backbone interact. energy: -0.645 local terms energy: -145.353571 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -44.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -455.075361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.075361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.075361 (E_RNA) where: Base-Base interactions energy: -318.086 where: short stacking energy: -126.785 Base-Backbone interact. energy: -0.307 local terms energy: -136.682487 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -44.658 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: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -343.719279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.719279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.719279 (E_RNA) where: Base-Base interactions energy: -216.062 where: short stacking energy: -107.458 Base-Backbone interact. energy: -0.614 local terms energy: -127.044015 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -150.600874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.600874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.600874 (E_RNA) where: Base-Base interactions energy: -68.305 where: short stacking energy: -56.975 Base-Backbone interact. energy: 1.229 local terms energy: -83.525003 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -144.475607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.475607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.475607 (E_RNA) where: Base-Base interactions energy: -55.187 where: short stacking energy: -37.758 Base-Backbone interact. energy: -0.518 local terms energy: -88.770875 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: 1.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -133.165443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.165443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.165443 (E_RNA) where: Base-Base interactions energy: -46.264 where: short stacking energy: -32.606 Base-Backbone interact. energy: -0.695 local terms energy: -86.205893 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: 3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -488.138103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.138103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.138103 (E_RNA) where: Base-Base interactions energy: -335.530 where: short stacking energy: -138.395 Base-Backbone interact. energy: -0.201 local terms energy: -152.406587 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -33.676 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -468.849727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.849727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.849727 (E_RNA) where: Base-Base interactions energy: -316.043 where: short stacking energy: -146.819 Base-Backbone interact. energy: -0.217 local terms energy: -152.589703 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -442.684586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.684586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.684586 (E_RNA) where: Base-Base interactions energy: -299.002 where: short stacking energy: -133.520 Base-Backbone interact. energy: -0.110 local terms energy: -143.572298 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -456.155503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.155503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.155503 (E_RNA) where: Base-Base interactions energy: -293.100 where: short stacking energy: -114.527 Base-Backbone interact. energy: 1.823 local terms energy: -164.878778 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -449.676995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.676995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.676995 (E_RNA) where: Base-Base interactions energy: -307.893 where: short stacking energy: -128.982 Base-Backbone interact. energy: -1.057 local terms energy: -140.726882 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -34.018 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: 134 Temperature: 1.150000 Total energy: -378.281985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.281985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.281985 (E_RNA) where: Base-Base interactions energy: -250.160 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.178 local terms energy: -127.943865 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -15.361 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -360.012348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.012348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.012348 (E_RNA) where: Base-Base interactions energy: -218.919 where: short stacking energy: -101.764 Base-Backbone interact. energy: -0.347 local terms energy: -140.746588 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -167.108437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.108437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.108437 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -63.998 Base-Backbone interact. energy: -0.552 local terms energy: -99.123673 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -8.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -138.802764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.802764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.802764 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -28.701 Base-Backbone interact. energy: 1.029 local terms energy: -96.801163 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -133.202177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.202177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.202177 (E_RNA) where: Base-Base interactions energy: -49.149 where: short stacking energy: -32.760 Base-Backbone interact. energy: 1.586 local terms energy: -85.639347 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: 8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -490.132156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.132156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.132156 (E_RNA) where: Base-Base interactions energy: -329.137 where: short stacking energy: -138.803 Base-Backbone interact. energy: -0.871 local terms energy: -160.124112 where: bonds (distance) C4'-P energy: -33.285 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -35.955 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -39.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -477.310820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.310820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.310820 (E_RNA) where: Base-Base interactions energy: -316.672 where: short stacking energy: -139.447 Base-Backbone interact. energy: -0.342 local terms energy: -160.297329 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -454.868077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.868077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.868077 (E_RNA) where: Base-Base interactions energy: -309.130 where: short stacking energy: -137.167 Base-Backbone interact. energy: -0.107 local terms energy: -145.631349 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -483.307870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.307870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.307870 (E_RNA) where: Base-Base interactions energy: -327.289 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.366 local terms energy: -155.653057 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -42.866 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: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -444.384099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.384099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.384099 (E_RNA) where: Base-Base interactions energy: -300.943 where: short stacking energy: -130.686 Base-Backbone interact. energy: -0.414 local terms energy: -143.027388 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -34.404 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -381.643117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.643117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.643117 (E_RNA) where: Base-Base interactions energy: -245.995 where: short stacking energy: -99.175 Base-Backbone interact. energy: -0.451 local terms energy: -135.196681 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -338.290972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.290972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.290972 (E_RNA) where: Base-Base interactions energy: -215.280 where: short stacking energy: -103.456 Base-Backbone interact. energy: -0.467 local terms energy: -122.544271 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -22.469 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -182.028935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.028935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.028935 (E_RNA) where: Base-Base interactions energy: -92.689 where: short stacking energy: -79.228 Base-Backbone interact. energy: 0.675 local terms energy: -90.015458 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -145.554675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.554675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.554675 (E_RNA) where: Base-Base interactions energy: -51.105 where: short stacking energy: -47.139 Base-Backbone interact. energy: 2.813 local terms energy: -97.263011 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -3.766 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: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -145.258627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.258627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.258627 (E_RNA) where: Base-Base interactions energy: -58.389 where: short stacking energy: -52.215 Base-Backbone interact. energy: 0.119 local terms energy: -86.989308 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -3.766 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: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -490.315734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.315734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.315734 (E_RNA) where: Base-Base interactions energy: -327.080 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.143 local terms energy: -163.092770 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -487.941310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.941310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.941310 (E_RNA) where: Base-Base interactions energy: -330.624 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.428 local terms energy: -156.889492 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -42.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -480.883752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.883752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.883752 (E_RNA) where: Base-Base interactions energy: -330.527 where: short stacking energy: -135.439 Base-Backbone interact. energy: 0.286 local terms energy: -150.642738 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -433.291934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.291934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.291934 (E_RNA) where: Base-Base interactions energy: -289.155 where: short stacking energy: -137.380 Base-Backbone interact. energy: -0.186 local terms energy: -143.951027 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -404.205583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.205583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.205583 (E_RNA) where: Base-Base interactions energy: -272.936 where: short stacking energy: -111.456 Base-Backbone interact. energy: -0.242 local terms energy: -131.027720 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -28.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -430.309337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.309337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.309337 (E_RNA) where: Base-Base interactions energy: -295.848 where: short stacking energy: -129.016 Base-Backbone interact. energy: 2.004 local terms energy: -136.465238 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -35.132 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -340.935147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.935147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.935147 (E_RNA) where: Base-Base interactions energy: -211.730 where: short stacking energy: -98.007 Base-Backbone interact. energy: -0.868 local terms energy: -128.337609 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -30.494 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: 10 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -176.928053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.928053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.928053 (E_RNA) where: Base-Base interactions energy: -78.155 where: short stacking energy: -55.455 Base-Backbone interact. energy: -0.029 local terms energy: -98.743579 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -12.670 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: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -141.646409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.646409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.646409 (E_RNA) where: Base-Base interactions energy: -43.835 where: short stacking energy: -34.045 Base-Backbone interact. energy: 0.402 local terms energy: -98.213155 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -1.151 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -131.999151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.999151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.999151 (E_RNA) where: Base-Base interactions energy: -45.213 where: short stacking energy: -24.804 Base-Backbone interact. energy: 0.373 local terms energy: -87.159010 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: 8.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -505.505707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.505707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.505707 (E_RNA) where: Base-Base interactions energy: -343.481 where: short stacking energy: -152.031 Base-Backbone interact. energy: -0.131 local terms energy: -161.893181 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -487.559503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.559503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.559503 (E_RNA) where: Base-Base interactions energy: -326.215 where: short stacking energy: -145.670 Base-Backbone interact. energy: -1.367 local terms energy: -159.977919 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -42.689 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -465.117537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.117537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.117537 (E_RNA) where: Base-Base interactions energy: -322.689 where: short stacking energy: -150.428 Base-Backbone interact. energy: 0.190 local terms energy: -142.618776 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -440.684249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.684249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.684249 (E_RNA) where: Base-Base interactions energy: -295.271 where: short stacking energy: -132.137 Base-Backbone interact. energy: -0.218 local terms energy: -145.195560 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -40.639 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: 137 Temperature: 1.100000 Total energy: -419.638866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.638866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.638866 (E_RNA) where: Base-Base interactions energy: -279.135 where: short stacking energy: -121.286 Base-Backbone interact. energy: 1.038 local terms energy: -141.541287 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -24.298 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: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -354.443911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.443911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.443911 (E_RNA) where: Base-Base interactions energy: -219.199 where: short stacking energy: -103.846 Base-Backbone interact. energy: -0.535 local terms energy: -134.709766 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -28.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -418.356140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.356140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.356140 (E_RNA) where: Base-Base interactions energy: -283.261 where: short stacking energy: -120.414 Base-Backbone interact. energy: 2.007 local terms energy: -137.101894 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -154.027430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.027430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.027430 (E_RNA) where: Base-Base interactions energy: -64.995 where: short stacking energy: -44.980 Base-Backbone interact. energy: -0.317 local terms energy: -88.715482 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: 8.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -189.109639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.109639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.109639 (E_RNA) where: Base-Base interactions energy: -86.969 where: short stacking energy: -52.399 Base-Backbone interact. energy: -0.184 local terms energy: -101.956714 where: bonds (distance) C4'-P energy: -27.438 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -127.944166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.944166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.944166 (E_RNA) where: Base-Base interactions energy: -55.410 where: short stacking energy: -32.174 Base-Backbone interact. energy: 0.060 local terms energy: -72.594754 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: 10.504 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: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -497.420933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.420933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.420933 (E_RNA) where: Base-Base interactions energy: -342.584 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.275 local terms energy: -154.562599 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -496.844676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.844676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.844676 (E_RNA) where: Base-Base interactions energy: -328.636 where: short stacking energy: -142.092 Base-Backbone interact. energy: -0.824 local terms energy: -167.384957 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -43.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -453.256874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.256874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.256874 (E_RNA) where: Base-Base interactions energy: -312.257 where: short stacking energy: -136.181 Base-Backbone interact. energy: -0.626 local terms energy: -140.373514 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -454.929700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.929700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.929700 (E_RNA) where: Base-Base interactions energy: -301.729 where: short stacking energy: -136.457 Base-Backbone interact. energy: -0.246 local terms energy: -152.954361 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -34.760 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -39.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -417.341334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.341334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.341334 (E_RNA) where: Base-Base interactions energy: -274.530 where: short stacking energy: -123.352 Base-Backbone interact. energy: -0.672 local terms energy: -142.139375 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -365.323095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.323095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.323095 (E_RNA) where: Base-Base interactions energy: -232.297 where: short stacking energy: -109.331 Base-Backbone interact. energy: -1.788 local terms energy: -131.237883 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -15.935 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -414.051055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.051055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.051055 (E_RNA) where: Base-Base interactions energy: -278.050 where: short stacking energy: -127.899 Base-Backbone interact. energy: 0.117 local terms energy: -136.118140 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -33.829 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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -156.167216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.167216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.167216 (E_RNA) where: Base-Base interactions energy: -54.986 where: short stacking energy: -52.736 Base-Backbone interact. energy: -0.546 local terms energy: -100.635333 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -2.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -141.941020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.941020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.941020 (E_RNA) where: Base-Base interactions energy: -49.909 where: short stacking energy: -36.660 Base-Backbone interact. energy: -0.284 local terms energy: -91.747247 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: 6.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -137.838236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.838236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.838236 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -41.307 Base-Backbone interact. energy: -0.257 local terms energy: -96.274368 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -5.784 tors. eta vs tors. theta energy: 1.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -504.383937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.383937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.383937 (E_RNA) where: Base-Base interactions energy: -338.940 where: short stacking energy: -141.228 Base-Backbone interact. energy: -0.700 local terms energy: -164.744382 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -471.039464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.039464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.039464 (E_RNA) where: Base-Base interactions energy: -316.157 where: short stacking energy: -139.430 Base-Backbone interact. energy: 0.394 local terms energy: -155.277197 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -35.702 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -37.889 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: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -469.393645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.393645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.393645 (E_RNA) where: Base-Base interactions energy: -331.210 where: short stacking energy: -140.103 Base-Backbone interact. energy: -2.291 local terms energy: -135.892115 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -39.218 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -473.502052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.502052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.502052 (E_RNA) where: Base-Base interactions energy: -321.345 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.884 local terms energy: -151.273148 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -49.416 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: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -431.605553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.605553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.605553 (E_RNA) where: Base-Base interactions energy: -297.011 where: short stacking energy: -125.864 Base-Backbone interact. energy: -0.364 local terms energy: -134.230448 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -415.376314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.376314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.376314 (E_RNA) where: Base-Base interactions energy: -275.039 where: short stacking energy: -124.173 Base-Backbone interact. energy: -0.120 local terms energy: -140.216622 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -341.061901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.061901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.061901 (E_RNA) where: Base-Base interactions energy: -210.654 where: short stacking energy: -103.814 Base-Backbone interact. energy: -0.216 local terms energy: -130.191578 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -158.774931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.774931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.774931 (E_RNA) where: Base-Base interactions energy: -57.735 where: short stacking energy: -54.716 Base-Backbone interact. energy: -0.186 local terms energy: -100.853058 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -4.338 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: 9, replica: 3 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -132.031660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.031660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.031660 (E_RNA) where: Base-Base interactions energy: -41.926 where: short stacking energy: -34.686 Base-Backbone interact. energy: -1.098 local terms energy: -89.008074 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: 2.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -139.511205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.511205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.511205 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -29.284 Base-Backbone interact. energy: -0.198 local terms energy: -101.573309 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -0.425 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: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -504.751555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.751555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.751555 (E_RNA) where: Base-Base interactions energy: -347.042 where: short stacking energy: -138.700 Base-Backbone interact. energy: -0.388 local terms energy: -157.321855 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -43.827 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: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -470.528691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.528691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.528691 (E_RNA) where: Base-Base interactions energy: -317.691 where: short stacking energy: -132.807 Base-Backbone interact. energy: -0.903 local terms energy: -151.934424 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -34.305 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: 3, replica: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -477.943167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.943167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.943167 (E_RNA) where: Base-Base interactions energy: -327.776 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.117 local terms energy: -150.049848 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -455.136770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.136770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.136770 (E_RNA) where: Base-Base interactions energy: -310.296 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.255 local terms energy: -144.586534 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -44.026 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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -438.530787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.530787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.530787 (E_RNA) where: Base-Base interactions energy: -295.338 where: short stacking energy: -131.119 Base-Backbone interact. energy: -0.231 local terms energy: -142.961793 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -423.568120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.568120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.568120 (E_RNA) where: Base-Base interactions energy: -278.561 where: short stacking energy: -112.503 Base-Backbone interact. energy: 0.196 local terms energy: -145.203013 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -333.217945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.217945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.217945 (E_RNA) where: Base-Base interactions energy: -222.344 where: short stacking energy: -105.340 Base-Backbone interact. energy: 0.083 local terms energy: -110.956566 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -26.396 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: 140 Temperature: 1.250000 Total energy: -147.525916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.525916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.525916 (E_RNA) where: Base-Base interactions energy: -53.261 where: short stacking energy: -52.936 Base-Backbone interact. energy: -0.507 local terms energy: -93.757507 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -150.988950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.988950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.988950 (E_RNA) where: Base-Base interactions energy: -58.686 where: short stacking energy: -36.387 Base-Backbone interact. energy: -0.869 local terms energy: -91.433993 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -135.229744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.229744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.229744 (E_RNA) where: Base-Base interactions energy: -46.492 where: short stacking energy: -45.152 Base-Backbone interact. energy: -1.628 local terms energy: -87.109493 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: 10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -499.657156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.657156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.657156 (E_RNA) where: Base-Base interactions energy: -346.882 where: short stacking energy: -135.306 Base-Backbone interact. energy: -0.619 local terms energy: -152.156677 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -484.023111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.023111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.023111 (E_RNA) where: Base-Base interactions energy: -333.499 where: short stacking energy: -146.961 Base-Backbone interact. energy: -0.048 local terms energy: -150.475618 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -449.333840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.333840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.333840 (E_RNA) where: Base-Base interactions energy: -304.906 where: short stacking energy: -136.885 Base-Backbone interact. energy: 0.426 local terms energy: -144.854018 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -435.234998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.234998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.234998 (E_RNA) where: Base-Base interactions energy: -287.694 where: short stacking energy: -130.325 Base-Backbone interact. energy: -0.035 local terms energy: -147.505901 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -43.436 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: 141 Temperature: 1.100000 Total energy: -426.977963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.977963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.977963 (E_RNA) where: Base-Base interactions energy: -281.173 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.363 local terms energy: -145.441798 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -387.733326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.733326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.733326 (E_RNA) where: Base-Base interactions energy: -257.260 where: short stacking energy: -117.999 Base-Backbone interact. energy: -0.247 local terms energy: -130.226864 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -335.510388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.510388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.510388 (E_RNA) where: Base-Base interactions energy: -224.726 where: short stacking energy: -98.573 Base-Backbone interact. energy: 0.050 local terms energy: -110.834926 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.466 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: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -153.396794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.396794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.396794 (E_RNA) where: Base-Base interactions energy: -68.753 where: short stacking energy: -58.327 Base-Backbone interact. energy: -0.387 local terms energy: -84.256592 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -165.980323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.980323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.980323 (E_RNA) where: Base-Base interactions energy: -69.789 where: short stacking energy: -35.025 Base-Backbone interact. energy: -0.375 local terms energy: -95.817161 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -139.142572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.142572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.142572 (E_RNA) where: Base-Base interactions energy: -43.803 where: short stacking energy: -43.177 Base-Backbone interact. energy: -1.374 local terms energy: -93.965798 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -497.716324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.716324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.716324 (E_RNA) where: Base-Base interactions energy: -337.934 where: short stacking energy: -146.670 Base-Backbone interact. energy: -0.163 local terms energy: -159.619309 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -45.338 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: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -500.062423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.062423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.062423 (E_RNA) where: Base-Base interactions energy: -341.061 where: short stacking energy: -143.708 Base-Backbone interact. energy: -0.794 local terms energy: -158.207593 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -42.914 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: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -446.153904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.153904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.153904 (E_RNA) where: Base-Base interactions energy: -295.136 where: short stacking energy: -130.387 Base-Backbone interact. energy: -0.126 local terms energy: -150.891417 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -42.931 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -454.794920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.794920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.794920 (E_RNA) where: Base-Base interactions energy: -307.352 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.472 local terms energy: -146.971463 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -410.881440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.881440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.881440 (E_RNA) where: Base-Base interactions energy: -282.063 where: short stacking energy: -114.034 Base-Backbone interact. energy: 0.178 local terms energy: -128.996341 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -40.299 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: 142 Temperature: 1.150000 Total energy: -412.543223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.543223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.543223 (E_RNA) where: Base-Base interactions energy: -271.996 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.426 local terms energy: -140.121686 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -341.545567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.545567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.545567 (E_RNA) where: Base-Base interactions energy: -214.784 where: short stacking energy: -91.704 Base-Backbone interact. energy: -0.265 local terms energy: -126.496687 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -167.460784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.460784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.460784 (E_RNA) where: Base-Base interactions energy: -73.409 where: short stacking energy: -68.962 Base-Backbone interact. energy: -0.158 local terms energy: -93.894032 where: bonds (distance) C4'-P energy: -31.444 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -2.327 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -137.063929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.063929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.063929 (E_RNA) where: Base-Base interactions energy: -43.311 where: short stacking energy: -40.607 Base-Backbone interact. energy: 0.579 local terms energy: -94.331938 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -135.980365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.980365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.980365 (E_RNA) where: Base-Base interactions energy: -40.202 where: short stacking energy: -23.755 Base-Backbone interact. energy: 0.129 local terms energy: -95.906476 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: 4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -503.879511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.879511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.879511 (E_RNA) where: Base-Base interactions energy: -351.626 where: short stacking energy: -154.730 Base-Backbone interact. energy: -0.340 local terms energy: -151.913672 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -485.215710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.215710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.215710 (E_RNA) where: Base-Base interactions energy: -330.129 where: short stacking energy: -142.378 Base-Backbone interact. energy: -0.106 local terms energy: -154.980823 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -30.547 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -37.515 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: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -476.053210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.053210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.053210 (E_RNA) where: Base-Base interactions energy: -322.486 where: short stacking energy: -146.102 Base-Backbone interact. energy: 1.801 local terms energy: -155.368485 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -42.122 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: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -441.010848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.010848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.010848 (E_RNA) where: Base-Base interactions energy: -296.099 where: short stacking energy: -126.978 Base-Backbone interact. energy: -0.376 local terms energy: -144.536026 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -410.838132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.838132 (E_RNA) where: Base-Base interactions energy: -267.955 where: short stacking energy: -122.306 Base-Backbone interact. energy: 1.548 local terms energy: -144.431307 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -35.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -326.206624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.206624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.206624 (E_RNA) where: Base-Base interactions energy: -198.233 where: short stacking energy: -89.741 Base-Backbone interact. energy: -1.406 local terms energy: -126.567952 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -21.413 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: 7, replica: 5 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -386.075095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075095 (E_RNA) where: Base-Base interactions energy: -275.214 where: short stacking energy: -127.784 Base-Backbone interact. energy: 0.927 local terms energy: -111.788235 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -25.906 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: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -160.740929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.740929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.740929 (E_RNA) where: Base-Base interactions energy: -54.082 where: short stacking energy: -51.746 Base-Backbone interact. energy: -0.386 local terms energy: -106.273359 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -17.261 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -142.362035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.362035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.362035 (E_RNA) where: Base-Base interactions energy: -46.185 where: short stacking energy: -33.125 Base-Backbone interact. energy: 1.050 local terms energy: -97.226941 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -140.232803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.232803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.232803 (E_RNA) where: Base-Base interactions energy: -63.443 where: short stacking energy: -53.012 Base-Backbone interact. energy: 0.182 local terms energy: -76.971834 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -504.681052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.681052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.681052 (E_RNA) where: Base-Base interactions energy: -346.534 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.489 local terms energy: -157.657881 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -44.534 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -499.068697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.068697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.068697 (E_RNA) where: Base-Base interactions energy: -341.436 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.255 local terms energy: -157.377872 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -46.458 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -457.082064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.082064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.082064 (E_RNA) where: Base-Base interactions energy: -313.016 where: short stacking energy: -135.431 Base-Backbone interact. energy: 0.326 local terms energy: -144.392398 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -35.895 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -444.954230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.954230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.954230 (E_RNA) where: Base-Base interactions energy: -296.529 where: short stacking energy: -129.469 Base-Backbone interact. energy: -0.571 local terms energy: -147.854646 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -38.917 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: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -416.403464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.403464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.403464 (E_RNA) where: Base-Base interactions energy: -277.500 where: short stacking energy: -115.397 Base-Backbone interact. energy: -1.045 local terms energy: -137.858100 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -332.769471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.769471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.769471 (E_RNA) where: Base-Base interactions energy: -202.678 where: short stacking energy: -100.865 Base-Backbone interact. energy: -1.330 local terms energy: -128.760902 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -17.164 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: 7, replica: 5 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -381.397445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.397445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.397445 (E_RNA) where: Base-Base interactions energy: -265.699 where: short stacking energy: -114.947 Base-Backbone interact. energy: 2.355 local terms energy: -118.053271 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -34.527 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: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -166.621161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.621161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.621161 (E_RNA) where: Base-Base interactions energy: -72.091 where: short stacking energy: -49.142 Base-Backbone interact. energy: -0.977 local terms energy: -93.552944 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -145.377853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.377853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.377853 (E_RNA) where: Base-Base interactions energy: -64.818 where: short stacking energy: -63.038 Base-Backbone interact. energy: -0.118 local terms energy: -80.441595 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -4.406 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -151.351213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.351213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.351213 (E_RNA) where: Base-Base interactions energy: -75.476 where: short stacking energy: -47.195 Base-Backbone interact. energy: -0.804 local terms energy: -75.070669 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: 2.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -498.233573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.233573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.233573 (E_RNA) where: Base-Base interactions energy: -334.271 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.013 local terms energy: -163.949138 where: bonds (distance) C4'-P energy: -33.033 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -492.901115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.901115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.901115 (E_RNA) where: Base-Base interactions energy: -337.802 where: short stacking energy: -143.767 Base-Backbone interact. energy: 0.667 local terms energy: -155.766183 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -450.681250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.681250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.681250 (E_RNA) where: Base-Base interactions energy: -298.687 where: short stacking energy: -134.784 Base-Backbone interact. energy: -0.678 local terms energy: -151.315581 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -443.810958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.810958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.810958 (E_RNA) where: Base-Base interactions energy: -289.132 where: short stacking energy: -118.968 Base-Backbone interact. energy: -0.178 local terms energy: -154.500967 where: bonds (distance) C4'-P energy: -32.433 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -34.293 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -418.048764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.048764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.048764 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -126.627 Base-Backbone interact. energy: 0.625 local terms energy: -121.381968 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -390.798611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.798611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.798611 (E_RNA) where: Base-Base interactions energy: -252.892 where: short stacking energy: -121.346 Base-Backbone interact. energy: 0.006 local terms energy: -137.912692 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -341.379311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.379311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.379311 (E_RNA) where: Base-Base interactions energy: -221.254 where: short stacking energy: -107.590 Base-Backbone interact. energy: -0.047 local terms energy: -120.078284 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -152.498478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.498478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.498478 (E_RNA) where: Base-Base interactions energy: -54.164 where: short stacking energy: -41.862 Base-Backbone interact. energy: 0.182 local terms energy: -98.516992 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -153.612718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.612718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.612718 (E_RNA) where: Base-Base interactions energy: -66.518 where: short stacking energy: -59.867 Base-Backbone interact. energy: -0.419 local terms energy: -86.675084 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.394 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -131.228337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.228337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.228337 (E_RNA) where: Base-Base interactions energy: -55.836 where: short stacking energy: -41.477 Base-Backbone interact. energy: -1.536 local terms energy: -73.856852 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -2.956 tors. eta vs tors. theta energy: -3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -493.097789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.097789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.097789 (E_RNA) where: Base-Base interactions energy: -337.796 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.246 local terms energy: -155.055829 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -38.817 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: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -484.635612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.635612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.635612 (E_RNA) where: Base-Base interactions energy: -326.321 where: short stacking energy: -137.226 Base-Backbone interact. energy: -0.002 local terms energy: -158.312029 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -43.451 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -452.387203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.387203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.387203 (E_RNA) where: Base-Base interactions energy: -319.345 where: short stacking energy: -129.887 Base-Backbone interact. energy: 2.720 local terms energy: -135.762261 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -448.352606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.352606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.352606 (E_RNA) where: Base-Base interactions energy: -305.119 where: short stacking energy: -125.367 Base-Backbone interact. energy: -0.652 local terms energy: -142.581190 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -32.028 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: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -422.406407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.406407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.406407 (E_RNA) where: Base-Base interactions energy: -286.041 where: short stacking energy: -116.993 Base-Backbone interact. energy: 0.431 local terms energy: -136.796594 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -397.415649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.415649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.415649 (E_RNA) where: Base-Base interactions energy: -264.975 where: short stacking energy: -98.721 Base-Backbone interact. energy: -0.152 local terms energy: -132.288778 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -354.526163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.526163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.526163 (E_RNA) where: Base-Base interactions energy: -224.013 where: short stacking energy: -112.344 Base-Backbone interact. energy: 1.448 local terms energy: -131.961175 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -157.853420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.853420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.853420 (E_RNA) where: Base-Base interactions energy: -66.281 where: short stacking energy: -49.829 Base-Backbone interact. energy: -0.552 local terms energy: -91.020034 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -5.739 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -145.875185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.875185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.875185 (E_RNA) where: Base-Base interactions energy: -56.007 where: short stacking energy: -38.611 Base-Backbone interact. energy: -0.294 local terms energy: -89.574007 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -6.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -151.951337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.951337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.951337 (E_RNA) where: Base-Base interactions energy: -52.603 where: short stacking energy: -52.366 Base-Backbone interact. energy: 0.515 local terms energy: -99.863656 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -11.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -487.357693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.357693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.357693 (E_RNA) where: Base-Base interactions energy: -332.354 where: short stacking energy: -135.506 Base-Backbone interact. energy: -0.327 local terms energy: -154.675753 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -41.685 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: 147 Temperature: 0.950000 Total energy: -483.043232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.043232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.043232 (E_RNA) where: Base-Base interactions energy: -334.411 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.137 local terms energy: -148.495409 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -39.769 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -478.550409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.550409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.550409 (E_RNA) where: Base-Base interactions energy: -319.934 where: short stacking energy: -139.870 Base-Backbone interact. energy: -0.846 local terms energy: -157.770472 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -41.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -449.365665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.365665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.365665 (E_RNA) where: Base-Base interactions energy: -286.236 where: short stacking energy: -130.051 Base-Backbone interact. energy: -0.730 local terms energy: -162.399832 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -43.515 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: 5, replica: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -441.193102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.193102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.193102 (E_RNA) where: Base-Base interactions energy: -293.475 where: short stacking energy: -119.057 Base-Backbone interact. energy: -0.551 local terms energy: -147.167291 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -335.447751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.447751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.447751 (E_RNA) where: Base-Base interactions energy: -206.363 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.263 local terms energy: -128.821736 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -24.725 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: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -366.595778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.595778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.595778 (E_RNA) where: Base-Base interactions energy: -236.759 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.076 local terms energy: -129.760897 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -154.657949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.657949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.657949 (E_RNA) where: Base-Base interactions energy: -43.543 where: short stacking energy: -38.517 Base-Backbone interact. energy: -0.166 local terms energy: -110.948773 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -4.131 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: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -130.778692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.778692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.778692 (E_RNA) where: Base-Base interactions energy: -49.358 where: short stacking energy: -40.725 Base-Backbone interact. energy: -0.180 local terms energy: -81.240926 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: 1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -153.676075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.676075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.676075 (E_RNA) where: Base-Base interactions energy: -63.133 where: short stacking energy: -55.088 Base-Backbone interact. energy: -0.863 local terms energy: -89.679689 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -7.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -504.093189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.093189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.093189 (E_RNA) where: Base-Base interactions energy: -350.934 where: short stacking energy: -148.020 Base-Backbone interact. energy: -0.383 local terms energy: -152.776502 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -37.353 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -470.712817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.712817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.712817 (E_RNA) where: Base-Base interactions energy: -317.297 where: short stacking energy: -145.574 Base-Backbone interact. energy: -0.120 local terms energy: -153.295681 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -20.388 tors. eta vs tors. theta energy: -42.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -469.223986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.223986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.223986 (E_RNA) where: Base-Base interactions energy: -309.331 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.608 local terms energy: -159.284833 where: bonds (distance) C4'-P energy: -33.870 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -461.733656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.733656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.733656 (E_RNA) where: Base-Base interactions energy: -309.767 where: short stacking energy: -133.150 Base-Backbone interact. energy: -1.021 local terms energy: -150.946131 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -39.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -440.235995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.235995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.235995 (E_RNA) where: Base-Base interactions energy: -292.331 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.642 local terms energy: -147.263416 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -37.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -377.217290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.217290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.217290 (E_RNA) where: Base-Base interactions energy: -239.295 where: short stacking energy: -106.947 Base-Backbone interact. energy: -1.355 local terms energy: -136.567921 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -374.325200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.325200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.325200 (E_RNA) where: Base-Base interactions energy: -253.958 where: short stacking energy: -109.422 Base-Backbone interact. energy: -0.058 local terms energy: -120.309759 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -10.702 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: 8, replica: 10 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -154.838396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.838396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.838396 (E_RNA) where: Base-Base interactions energy: -69.948 where: short stacking energy: -42.688 Base-Backbone interact. energy: 0.809 local terms energy: -85.699697 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -139.391410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.391410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.391410 (E_RNA) where: Base-Base interactions energy: -41.383 where: short stacking energy: -33.161 Base-Backbone interact. energy: -0.992 local terms energy: -97.016350 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -136.363972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.363972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.363972 (E_RNA) where: Base-Base interactions energy: -45.393 where: short stacking energy: -35.085 Base-Backbone interact. energy: 1.302 local terms energy: -92.272992 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: 4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -491.483079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.483079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.483079 (E_RNA) where: Base-Base interactions energy: -342.573 where: short stacking energy: -142.521 Base-Backbone interact. energy: -0.441 local terms energy: -148.468971 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -42.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -478.435233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.435233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.435233 (E_RNA) where: Base-Base interactions energy: -318.833 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.311 local terms energy: -159.291086 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -48.671 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: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -473.591499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.591499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.591499 (E_RNA) where: Base-Base interactions energy: -326.617 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.386 local terms energy: -146.588240 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -42.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -436.983356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.983356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.983356 (E_RNA) where: Base-Base interactions energy: -288.234 where: short stacking energy: -133.741 Base-Backbone interact. energy: -0.886 local terms energy: -147.863293 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -41.110 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: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -443.729266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.729266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.729266 (E_RNA) where: Base-Base interactions energy: -294.705 where: short stacking energy: -137.937 Base-Backbone interact. energy: 0.142 local terms energy: -149.165503 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -402.981283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.981283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.981283 (E_RNA) where: Base-Base interactions energy: -265.680 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.127 local terms energy: -137.174387 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -342.193507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.193507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.193507 (E_RNA) where: Base-Base interactions energy: -208.315 where: short stacking energy: -90.491 Base-Backbone interact. energy: 0.237 local terms energy: -134.115118 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -147.051643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.051643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.051643 (E_RNA) where: Base-Base interactions energy: -68.285 where: short stacking energy: -50.772 Base-Backbone interact. energy: -0.237 local terms energy: -78.530415 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -0.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -138.848676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.848676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.848676 (E_RNA) where: Base-Base interactions energy: -49.480 where: short stacking energy: -49.480 Base-Backbone interact. energy: 0.787 local terms energy: -90.155735 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: 4.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -130.079813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.079813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.079813 (E_RNA) where: Base-Base interactions energy: -53.905 where: short stacking energy: -29.770 Base-Backbone interact. energy: -0.324 local terms energy: -75.850785 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -10.978 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: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -498.538383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.538383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.538383 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.246 local terms energy: -157.151894 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -34.621 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -491.935084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.935084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.935084 (E_RNA) where: Base-Base interactions energy: -333.791 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.360 local terms energy: -157.784638 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -46.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -468.572803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.572803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.572803 (E_RNA) where: Base-Base interactions energy: -316.012 where: short stacking energy: -135.133 Base-Backbone interact. energy: 1.483 local terms energy: -154.042933 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -42.399 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: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -439.435667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.435667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.435667 (E_RNA) where: Base-Base interactions energy: -299.997 where: short stacking energy: -125.456 Base-Backbone interact. energy: 0.795 local terms energy: -140.233434 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -39.636 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: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -439.873216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.873216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.873216 (E_RNA) where: Base-Base interactions energy: -295.540 where: short stacking energy: -123.950 Base-Backbone interact. energy: 0.164 local terms energy: -144.497456 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -35.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -406.841275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.841275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.841275 (E_RNA) where: Base-Base interactions energy: -272.418 where: short stacking energy: -115.964 Base-Backbone interact. energy: -0.607 local terms energy: -133.816074 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -31.590 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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -341.987920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.987920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.987920 (E_RNA) where: Base-Base interactions energy: -216.292 where: short stacking energy: -104.584 Base-Backbone interact. energy: -0.214 local terms energy: -125.482334 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -145.755266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.755266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.755266 (E_RNA) where: Base-Base interactions energy: -48.505 where: short stacking energy: -44.550 Base-Backbone interact. energy: 1.136 local terms energy: -98.386075 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -158.561858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.561858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.561858 (E_RNA) where: Base-Base interactions energy: -64.973 where: short stacking energy: -59.965 Base-Backbone interact. energy: -0.302 local terms energy: -93.286929 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -125.410780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.410780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.410780 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -35.196 Base-Backbone interact. energy: -0.359 local terms energy: -80.309254 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: 3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -492.851323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.851323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.851323 (E_RNA) where: Base-Base interactions energy: -334.347 where: short stacking energy: -137.349 Base-Backbone interact. energy: -0.096 local terms energy: -158.408088 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -40.752 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: 151 Temperature: 0.950000 Total energy: -490.702555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.702555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.702555 (E_RNA) where: Base-Base interactions energy: -336.276 where: short stacking energy: -131.656 Base-Backbone interact. energy: -0.085 local terms energy: -154.342422 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -41.626 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: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -472.247563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.247563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.247563 (E_RNA) where: Base-Base interactions energy: -324.240 where: short stacking energy: -141.117 Base-Backbone interact. energy: -0.037 local terms energy: -147.970735 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -44.720 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: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -436.715861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.715861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.715861 (E_RNA) where: Base-Base interactions energy: -294.163 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.151 local terms energy: -142.402426 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -41.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -435.573562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.573562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.573562 (E_RNA) where: Base-Base interactions energy: -302.195 where: short stacking energy: -138.651 Base-Backbone interact. energy: -0.710 local terms energy: -132.668284 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -426.748679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.748679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.748679 (E_RNA) where: Base-Base interactions energy: -283.336 where: short stacking energy: -121.429 Base-Backbone interact. energy: -0.467 local terms energy: -142.946321 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -350.166196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.166196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.166196 (E_RNA) where: Base-Base interactions energy: -232.488 where: short stacking energy: -106.591 Base-Backbone interact. energy: -0.359 local terms energy: -117.319258 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -159.810002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.810002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.810002 (E_RNA) where: Base-Base interactions energy: -64.955 where: short stacking energy: -46.883 Base-Backbone interact. energy: -0.411 local terms energy: -94.443783 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: 4.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -166.443019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.443019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.443019 (E_RNA) where: Base-Base interactions energy: -77.072 where: short stacking energy: -32.262 Base-Backbone interact. energy: -0.743 local terms energy: -88.627281 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: 4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -134.916899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.916899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.916899 (E_RNA) where: Base-Base interactions energy: -50.360 where: short stacking energy: -51.836 Base-Backbone interact. energy: -0.649 local terms energy: -83.907336 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: 4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -492.762803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.762803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.762803 (E_RNA) where: Base-Base interactions energy: -339.502 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.291 local terms energy: -152.970036 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -42.444 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: 152 Temperature: 0.950000 Total energy: -469.211781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.211781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.211781 (E_RNA) where: Base-Base interactions energy: -323.632 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.074 local terms energy: -145.506097 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -457.784419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.784419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.784419 (E_RNA) where: Base-Base interactions energy: -318.785 where: short stacking energy: -141.495 Base-Backbone interact. energy: 0.822 local terms energy: -139.821557 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -465.144142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.144142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.144142 (E_RNA) where: Base-Base interactions energy: -318.201 where: short stacking energy: -133.935 Base-Backbone interact. energy: 0.286 local terms energy: -147.228885 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -40.938 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -443.047493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.047493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.047493 (E_RNA) where: Base-Base interactions energy: -302.568 where: short stacking energy: -122.419 Base-Backbone interact. energy: -0.671 local terms energy: -139.808182 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -35.787 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: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -416.939374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.939374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.939374 (E_RNA) where: Base-Base interactions energy: -286.036 where: short stacking energy: -122.259 Base-Backbone interact. energy: 1.030 local terms energy: -131.932675 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -16.700 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: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -323.714331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.714331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.714331 (E_RNA) where: Base-Base interactions energy: -202.285 where: short stacking energy: -100.890 Base-Backbone interact. energy: -1.906 local terms energy: -119.522810 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -15.424 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: 8, replica: 3 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -164.448254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.448254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.448254 (E_RNA) where: Base-Base interactions energy: -72.649 where: short stacking energy: -49.406 Base-Backbone interact. energy: 2.516 local terms energy: -94.315382 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -149.482857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.482857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.482857 (E_RNA) where: Base-Base interactions energy: -68.438 where: short stacking energy: -36.808 Base-Backbone interact. energy: 3.420 local terms energy: -84.464682 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -11.212 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -132.649992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.649992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.649992 (E_RNA) where: Base-Base interactions energy: -43.884 where: short stacking energy: -38.862 Base-Backbone interact. energy: -0.260 local terms energy: -88.505446 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: 3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -504.982958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.982958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.982958 (E_RNA) where: Base-Base interactions energy: -336.662 where: short stacking energy: -153.202 Base-Backbone interact. energy: -1.153 local terms energy: -167.167824 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -472.466101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.466101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.466101 (E_RNA) where: Base-Base interactions energy: -318.289 where: short stacking energy: -141.265 Base-Backbone interact. energy: -0.324 local terms energy: -153.852581 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -41.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -459.242631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.242631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.242631 (E_RNA) where: Base-Base interactions energy: -304.500 where: short stacking energy: -129.915 Base-Backbone interact. energy: -1.805 local terms energy: -152.937086 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -32.857 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: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -478.657717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.657717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.657717 (E_RNA) where: Base-Base interactions energy: -325.607 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.445 local terms energy: -152.605881 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -434.681492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.681492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.681492 (E_RNA) where: Base-Base interactions energy: -294.275 where: short stacking energy: -130.035 Base-Backbone interact. energy: 1.481 local terms energy: -141.887746 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -400.205420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.205420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.205420 (E_RNA) where: Base-Base interactions energy: -264.388 where: short stacking energy: -109.736 Base-Backbone interact. energy: -0.669 local terms energy: -135.148140 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -323.637719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.637719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.637719 (E_RNA) where: Base-Base interactions energy: -198.367 where: short stacking energy: -103.592 Base-Backbone interact. energy: 0.131 local terms energy: -125.402013 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -26.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -156.688143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.688143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.688143 (E_RNA) where: Base-Base interactions energy: -46.045 where: short stacking energy: -46.045 Base-Backbone interact. energy: -0.341 local terms energy: -110.302513 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -15.619 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: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -184.848667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.848667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.848667 (E_RNA) where: Base-Base interactions energy: -98.599 where: short stacking energy: -56.478 Base-Backbone interact. energy: -0.821 local terms energy: -85.428217 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: 1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -140.792610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.792610 (E_RNA) where: Base-Base interactions energy: -48.626 where: short stacking energy: -48.549 Base-Backbone interact. energy: 0.490 local terms energy: -92.656630 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -499.297500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.297500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.297500 (E_RNA) where: Base-Base interactions energy: -339.303 where: short stacking energy: -151.481 Base-Backbone interact. energy: -0.285 local terms energy: -159.708976 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -45.581 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: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -475.851120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.851120 (E_RNA) where: Base-Base interactions energy: -333.302 where: short stacking energy: -142.402 Base-Backbone interact. energy: 0.446 local terms energy: -142.995202 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -472.326730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.326730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.326730 (E_RNA) where: Base-Base interactions energy: -325.381 where: short stacking energy: -141.242 Base-Backbone interact. energy: -0.263 local terms energy: -146.682740 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -43.842 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -451.497338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.497338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.497338 (E_RNA) where: Base-Base interactions energy: -312.428 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.201 local terms energy: -138.867459 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -39.822 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -443.467999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.467999 (E_RNA) where: Base-Base interactions energy: -297.899 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.095 local terms energy: -145.473825 where: bonds (distance) C4'-P energy: -31.257 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -404.646315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.646315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.646315 (E_RNA) where: Base-Base interactions energy: -266.930 where: short stacking energy: -112.792 Base-Backbone interact. energy: -1.125 local terms energy: -136.591222 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -330.910812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.910812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.910812 (E_RNA) where: Base-Base interactions energy: -219.916 where: short stacking energy: -93.462 Base-Backbone interact. energy: -0.215 local terms energy: -110.779854 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -28.624 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -154.530143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.530143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.530143 (E_RNA) where: Base-Base interactions energy: -63.609 where: short stacking energy: -53.787 Base-Backbone interact. energy: 1.081 local terms energy: -92.002615 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -3.296 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: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -193.746154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.746154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.746154 (E_RNA) where: Base-Base interactions energy: -94.720 where: short stacking energy: -45.848 Base-Backbone interact. energy: -0.503 local terms energy: -98.523404 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -141.055311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.055311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.055311 (E_RNA) where: Base-Base interactions energy: -43.771 where: short stacking energy: -37.733 Base-Backbone interact. energy: -0.215 local terms energy: -97.069711 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -7.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -494.657490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.657490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.657490 (E_RNA) where: Base-Base interactions energy: -332.007 where: short stacking energy: -143.181 Base-Backbone interact. energy: -0.161 local terms energy: -162.489252 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -45.248 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: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -479.281445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.281445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.281445 (E_RNA) where: Base-Base interactions energy: -320.615 where: short stacking energy: -139.949 Base-Backbone interact. energy: -0.009 local terms energy: -158.657317 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -42.997 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: 155 Temperature: 1.000000 Total energy: -455.076223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.076223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.076223 (E_RNA) where: Base-Base interactions energy: -301.068 where: short stacking energy: -135.868 Base-Backbone interact. energy: -0.100 local terms energy: -153.908489 where: bonds (distance) C4'-P energy: -33.654 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -466.337367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.337367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.337367 (E_RNA) where: Base-Base interactions energy: -311.560 where: short stacking energy: -134.197 Base-Backbone interact. energy: -0.145 local terms energy: -154.632151 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -428.118320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.118320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.118320 (E_RNA) where: Base-Base interactions energy: -287.673 where: short stacking energy: -128.538 Base-Backbone interact. energy: -0.581 local terms energy: -139.864452 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -381.286476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.286476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.286476 (E_RNA) where: Base-Base interactions energy: -239.791 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.176 local terms energy: -141.319036 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -309.178114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.178114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.178114 (E_RNA) where: Base-Base interactions energy: -190.868 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.566 local terms energy: -117.743564 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -21.928 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: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -233.117249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.117249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.117249 (E_RNA) where: Base-Base interactions energy: -124.346 where: short stacking energy: -67.764 Base-Backbone interact. energy: -0.244 local terms energy: -108.526394 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -8.319 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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -151.176269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.176269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.176269 (E_RNA) where: Base-Base interactions energy: -53.724 where: short stacking energy: -40.971 Base-Backbone interact. energy: -0.488 local terms energy: -96.964116 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -134.414801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.414801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.414801 (E_RNA) where: Base-Base interactions energy: -41.368 where: short stacking energy: -27.566 Base-Backbone interact. energy: -0.443 local terms energy: -92.604016 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: 8.774 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: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -509.152219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.152219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.152219 (E_RNA) where: Base-Base interactions energy: -342.961 where: short stacking energy: -148.685 Base-Backbone interact. energy: -0.176 local terms energy: -166.015032 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -482.372283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.372283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.372283 (E_RNA) where: Base-Base interactions energy: -332.169 where: short stacking energy: -137.565 Base-Backbone interact. energy: -0.288 local terms energy: -149.915296 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -462.082268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.082268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.082268 (E_RNA) where: Base-Base interactions energy: -308.271 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.800 local terms energy: -153.010667 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -37.954 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: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -428.112191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.112191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.112191 (E_RNA) where: Base-Base interactions energy: -281.646 where: short stacking energy: -132.453 Base-Backbone interact. energy: -0.627 local terms energy: -145.839445 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -441.046359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.046359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.046359 (E_RNA) where: Base-Base interactions energy: -290.873 where: short stacking energy: -131.371 Base-Backbone interact. energy: -0.362 local terms energy: -149.810404 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -41.904 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: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -371.981833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.981833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.981833 (E_RNA) where: Base-Base interactions energy: -249.050 where: short stacking energy: -106.411 Base-Backbone interact. energy: 1.067 local terms energy: -123.998337 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -16.560 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -29.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -329.391751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.391751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.391751 (E_RNA) where: Base-Base interactions energy: -200.860 where: short stacking energy: -94.600 Base-Backbone interact. energy: -0.995 local terms energy: -127.536876 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -253.491088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.491088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.491088 (E_RNA) where: Base-Base interactions energy: -151.715 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.870 local terms energy: -100.905585 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -148.380264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.380264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.380264 (E_RNA) where: Base-Base interactions energy: -43.379 where: short stacking energy: -42.616 Base-Backbone interact. energy: -0.249 local terms energy: -104.752577 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -31.698 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -134.851309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.851309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.851309 (E_RNA) where: Base-Base interactions energy: -53.751 where: short stacking energy: -46.117 Base-Backbone interact. energy: 2.177 local terms energy: -83.277582 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: 3.318 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: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -490.976147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.976147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.976147 (E_RNA) where: Base-Base interactions energy: -337.046 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.842 local terms energy: -153.087986 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -40.453 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: 2, replica: 6 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -492.427646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.427646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.427646 (E_RNA) where: Base-Base interactions energy: -327.370 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.232 local terms energy: -164.826056 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -35.392 flat angles P-C4'-P energy: -27.019 tors. eta vs tors. theta energy: -42.216 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -481.783551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.783551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.783551 (E_RNA) where: Base-Base interactions energy: -333.453 where: short stacking energy: -156.071 Base-Backbone interact. energy: 0.987 local terms energy: -149.317341 where: bonds (distance) C4'-P energy: -28.986 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -43.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -437.300396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.300396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.300396 (E_RNA) where: Base-Base interactions energy: -296.728 where: short stacking energy: -129.151 Base-Backbone interact. energy: 2.549 local terms energy: -143.121087 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -424.140840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.140840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.140840 (E_RNA) where: Base-Base interactions energy: -287.627 where: short stacking energy: -129.376 Base-Backbone interact. energy: -1.041 local terms energy: -135.472530 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -385.092736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.092736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.092736 (E_RNA) where: Base-Base interactions energy: -244.452 where: short stacking energy: -106.298 Base-Backbone interact. energy: -1.954 local terms energy: -138.686411 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -27.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -348.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.037967 (E_RNA) where: Base-Base interactions energy: -216.572 where: short stacking energy: -115.743 Base-Backbone interact. energy: 4.217 local terms energy: -135.682268 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -162.333761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.333761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.333761 (E_RNA) where: Base-Base interactions energy: -65.479 where: short stacking energy: -54.938 Base-Backbone interact. energy: 0.002 local terms energy: -96.857029 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -4.727 tors. eta vs tors. theta energy: -9.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -153.840535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.840535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.840535 (E_RNA) where: Base-Base interactions energy: -73.265 where: short stacking energy: -52.416 Base-Backbone interact. energy: -0.150 local terms energy: -80.425010 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: 0.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -139.285494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.285494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.285494 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -39.749 Base-Backbone interact. energy: 5.084 local terms energy: -93.834123 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -4.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -495.848335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.848335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.848335 (E_RNA) where: Base-Base interactions energy: -332.767 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.002 local terms energy: -163.079019 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -484.015072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.015072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.015072 (E_RNA) where: Base-Base interactions energy: -326.760 where: short stacking energy: -135.997 Base-Backbone interact. energy: -0.867 local terms energy: -156.388248 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -475.703784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.703784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.703784 (E_RNA) where: Base-Base interactions energy: -318.288 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.016 local terms energy: -157.399781 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -455.516402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.516402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.516402 (E_RNA) where: Base-Base interactions energy: -307.876 where: short stacking energy: -130.745 Base-Backbone interact. energy: -0.942 local terms energy: -146.698739 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -412.990094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.990094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.990094 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -117.076 Base-Backbone interact. energy: -0.217 local terms energy: -149.404455 where: bonds (distance) C4'-P energy: -32.135 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -421.231033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.231033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.231033 (E_RNA) where: Base-Base interactions energy: -302.468 where: short stacking energy: -127.217 Base-Backbone interact. energy: -0.266 local terms energy: -118.496972 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -26.724 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -334.537885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.537885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.537885 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -90.543 Base-Backbone interact. energy: 0.558 local terms energy: -133.913129 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -31.917 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -160.525056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.525056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.525056 (E_RNA) where: Base-Base interactions energy: -52.879 where: short stacking energy: -51.203 Base-Backbone interact. energy: -0.407 local terms energy: -107.239866 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -9.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -161.872532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.872532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.872532 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -57.476 Base-Backbone interact. energy: -1.149 local terms energy: -91.124661 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -136.570844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.570844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.570844 (E_RNA) where: Base-Base interactions energy: -53.815 where: short stacking energy: -31.590 Base-Backbone interact. energy: -0.514 local terms energy: -82.240940 where: bonds (distance) C4'-P energy: -24.369 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: 2.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -497.984098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.984098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.984098 (E_RNA) where: Base-Base interactions energy: -340.257 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.177 local terms energy: -157.549923 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -468.882521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.882521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.882521 (E_RNA) where: Base-Base interactions energy: -311.821 where: short stacking energy: -135.669 Base-Backbone interact. energy: -0.547 local terms energy: -156.514577 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -38.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -474.420836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.420836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.420836 (E_RNA) where: Base-Base interactions energy: -321.395 where: short stacking energy: -142.492 Base-Backbone interact. energy: -0.074 local terms energy: -152.952302 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -34.244 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -47.674 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -454.873578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.873578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.873578 (E_RNA) where: Base-Base interactions energy: -313.323 where: short stacking energy: -125.012 Base-Backbone interact. energy: -1.224 local terms energy: -140.326607 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -472.186831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.186831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.186831 (E_RNA) where: Base-Base interactions energy: -324.498 where: short stacking energy: -137.657 Base-Backbone interact. energy: -0.251 local terms energy: -147.437718 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -43.571 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -400.809784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.809784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.809784 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -105.982 Base-Backbone interact. energy: 2.071 local terms energy: -135.495084 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -29.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -339.520584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.520584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.520584 (E_RNA) where: Base-Base interactions energy: -217.100 where: short stacking energy: -102.536 Base-Backbone interact. energy: -0.195 local terms energy: -122.225680 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -27.732 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: 8, replica: 3 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -163.596232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.596232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.596232 (E_RNA) where: Base-Base interactions energy: -79.135 where: short stacking energy: -45.084 Base-Backbone interact. energy: -0.758 local terms energy: -83.703093 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: 1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -137.999400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.999400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.999400 (E_RNA) where: Base-Base interactions energy: -47.604 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.384 local terms energy: -90.011698 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -0.234 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -136.418624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.418624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.418624 (E_RNA) where: Base-Base interactions energy: -53.861 where: short stacking energy: -48.293 Base-Backbone interact. energy: -0.096 local terms energy: -82.462079 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -510.141196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.141196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.141196 (E_RNA) where: Base-Base interactions energy: -355.153 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.051 local terms energy: -154.937456 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -42.762 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: 2, replica: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -475.590220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.590220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.590220 (E_RNA) where: Base-Base interactions energy: -327.505 where: short stacking energy: -138.913 Base-Backbone interact. energy: -1.072 local terms energy: -147.013192 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -29.421 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -475.145044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.145044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.145044 (E_RNA) where: Base-Base interactions energy: -325.522 where: short stacking energy: -146.395 Base-Backbone interact. energy: 1.640 local terms energy: -151.262468 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -447.342515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.342515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.342515 (E_RNA) where: Base-Base interactions energy: -307.224 where: short stacking energy: -130.118 Base-Backbone interact. energy: -1.135 local terms energy: -138.984043 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -457.955528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.955528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.955528 (E_RNA) where: Base-Base interactions energy: -326.147 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.170 local terms energy: -131.638447 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -392.464919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.464919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.464919 (E_RNA) where: Base-Base interactions energy: -272.687 where: short stacking energy: -109.110 Base-Backbone interact. energy: -0.607 local terms energy: -119.170772 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -22.818 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -329.148689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.148689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.148689 (E_RNA) where: Base-Base interactions energy: -202.734 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.556 local terms energy: -125.858661 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -26.329 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: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -159.408828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.408828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.408828 (E_RNA) where: Base-Base interactions energy: -63.636 where: short stacking energy: -46.399 Base-Backbone interact. energy: -0.456 local terms energy: -95.316480 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -2.452 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: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -134.724245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.724245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.724245 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -45.754 Base-Backbone interact. energy: -0.339 local terms energy: -88.631007 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -139.126165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.126165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.126165 (E_RNA) where: Base-Base interactions energy: -48.468 where: short stacking energy: -42.061 Base-Backbone interact. energy: -0.095 local terms energy: -90.563454 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -501.420164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.420164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.420164 (E_RNA) where: Base-Base interactions energy: -339.670 where: short stacking energy: -154.750 Base-Backbone interact. energy: -0.009 local terms energy: -161.741220 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -485.168888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.168888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.168888 (E_RNA) where: Base-Base interactions energy: -323.689 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.068 local terms energy: -161.412668 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -45.216 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -464.520020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.520020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.520020 (E_RNA) where: Base-Base interactions energy: -312.127 where: short stacking energy: -136.078 Base-Backbone interact. energy: -0.055 local terms energy: -152.338040 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -36.041 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -479.809372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.809372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.809372 (E_RNA) where: Base-Base interactions energy: -331.142 where: short stacking energy: -143.520 Base-Backbone interact. energy: -0.031 local terms energy: -148.636501 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -437.954297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.954297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.954297 (E_RNA) where: Base-Base interactions energy: -294.243 where: short stacking energy: -124.526 Base-Backbone interact. energy: -1.024 local terms energy: -142.687852 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.227 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -400.821204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.821204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.821204 (E_RNA) where: Base-Base interactions energy: -263.933 where: short stacking energy: -103.624 Base-Backbone interact. energy: -0.318 local terms energy: -136.569484 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -355.160520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.160520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.160520 (E_RNA) where: Base-Base interactions energy: -221.731 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.048 local terms energy: -133.381449 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -32.653 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -165.029409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.029409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.029409 (E_RNA) where: Base-Base interactions energy: -63.122 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.452 local terms energy: -101.455310 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -8.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -138.178799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.178799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.178799 (E_RNA) where: Base-Base interactions energy: -52.263 where: short stacking energy: -46.050 Base-Backbone interact. energy: -1.125 local terms energy: -84.790968 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -134.078992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.078992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.078992 (E_RNA) where: Base-Base interactions energy: -46.423 where: short stacking energy: -36.599 Base-Backbone interact. energy: -0.283 local terms energy: -87.373037 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -501.052707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.052707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.052707 (E_RNA) where: Base-Base interactions energy: -344.416 where: short stacking energy: -157.222 Base-Backbone interact. energy: -0.630 local terms energy: -156.006690 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -486.849152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.849152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.849152 (E_RNA) where: Base-Base interactions energy: -334.130 where: short stacking energy: -131.565 Base-Backbone interact. energy: -0.559 local terms energy: -152.160917 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -44.992 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -488.169112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.169112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.169112 (E_RNA) where: Base-Base interactions energy: -329.466 where: short stacking energy: -143.645 Base-Backbone interact. energy: -0.006 local terms energy: -158.696794 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -49.100 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -459.615133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.615133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.615133 (E_RNA) where: Base-Base interactions energy: -319.439 where: short stacking energy: -144.931 Base-Backbone interact. energy: -0.063 local terms energy: -140.112584 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -437.166094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.166094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.166094 (E_RNA) where: Base-Base interactions energy: -284.435 where: short stacking energy: -126.983 Base-Backbone interact. energy: -0.178 local terms energy: -152.553399 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -429.921727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.921727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.921727 (E_RNA) where: Base-Base interactions energy: -278.265 where: short stacking energy: -118.013 Base-Backbone interact. energy: -0.102 local terms energy: -151.554282 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -39.143 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -328.543657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.543657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.543657 (E_RNA) where: Base-Base interactions energy: -199.007 where: short stacking energy: -91.678 Base-Backbone interact. energy: -0.065 local terms energy: -129.471742 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -21.696 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: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -157.494484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.494484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.494484 (E_RNA) where: Base-Base interactions energy: -64.601 where: short stacking energy: -55.207 Base-Backbone interact. energy: 1.027 local terms energy: -93.920668 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -142.962061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.962061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.962061 (E_RNA) where: Base-Base interactions energy: -45.089 where: short stacking energy: -40.500 Base-Backbone interact. energy: 0.766 local terms energy: -98.639366 where: bonds (distance) C4'-P energy: -27.377 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: 1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -130.591962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.591962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.591962 (E_RNA) where: Base-Base interactions energy: -53.223 where: short stacking energy: -42.419 Base-Backbone interact. energy: 1.637 local terms energy: -79.005776 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: 6.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -498.035521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.035521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.035521 (E_RNA) where: Base-Base interactions energy: -344.887 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.162 local terms energy: -152.986231 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -498.196386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.196386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.196386 (E_RNA) where: Base-Base interactions energy: -337.579 where: short stacking energy: -146.784 Base-Backbone interact. energy: -0.601 local terms energy: -160.016197 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -47.792 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: 163 Temperature: 1.000000 Total energy: -490.766241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.766241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.766241 (E_RNA) where: Base-Base interactions energy: -324.153 where: short stacking energy: -140.842 Base-Backbone interact. energy: -0.283 local terms energy: -166.330071 where: bonds (distance) C4'-P energy: -33.482 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -445.579508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.579508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.579508 (E_RNA) where: Base-Base interactions energy: -303.549 where: short stacking energy: -134.335 Base-Backbone interact. energy: -1.382 local terms energy: -140.648104 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -445.726870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.726870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.726870 (E_RNA) where: Base-Base interactions energy: -319.187 where: short stacking energy: -133.671 Base-Backbone interact. energy: -0.971 local terms energy: -125.568776 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -430.703433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.703433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.703433 (E_RNA) where: Base-Base interactions energy: -293.765 where: short stacking energy: -113.239 Base-Backbone interact. energy: -0.321 local terms energy: -136.617303 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -19.797 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -353.753267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.753267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.753267 (E_RNA) where: Base-Base interactions energy: -218.387 where: short stacking energy: -124.977 Base-Backbone interact. energy: -0.247 local terms energy: -135.119313 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -179.343359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.343359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.343359 (E_RNA) where: Base-Base interactions energy: -76.715 where: short stacking energy: -54.136 Base-Backbone interact. energy: 0.668 local terms energy: -103.296268 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -148.639599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.639599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.639599 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -42.151 Base-Backbone interact. energy: -0.350 local terms energy: -97.358154 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -21.833 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -0.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -127.124048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.124048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.124048 (E_RNA) where: Base-Base interactions energy: -34.708 where: short stacking energy: -26.807 Base-Backbone interact. energy: -0.404 local terms energy: -92.012055 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: 3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -493.829989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.829989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.829989 (E_RNA) where: Base-Base interactions energy: -333.201 where: short stacking energy: -146.536 Base-Backbone interact. energy: -0.380 local terms energy: -160.248411 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -485.130393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.130393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.130393 (E_RNA) where: Base-Base interactions energy: -328.585 where: short stacking energy: -135.700 Base-Backbone interact. energy: -0.391 local terms energy: -156.154265 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -35.311 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -498.598635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.598635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.598635 (E_RNA) where: Base-Base interactions energy: -336.809 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.193 local terms energy: -161.596644 where: bonds (distance) C4'-P energy: -32.299 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -446.875305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.875305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.875305 (E_RNA) where: Base-Base interactions energy: -315.528 where: short stacking energy: -131.872 Base-Backbone interact. energy: -0.050 local terms energy: -131.297312 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -35.372 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: 7 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -430.465009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.465009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.465009 (E_RNA) where: Base-Base interactions energy: -282.839 where: short stacking energy: -122.905 Base-Backbone interact. energy: -1.019 local terms energy: -146.606971 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -422.498042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.498042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.498042 (E_RNA) where: Base-Base interactions energy: -283.176 where: short stacking energy: -118.911 Base-Backbone interact. energy: 1.006 local terms energy: -140.328176 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.020 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -313.971570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.971570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.971570 (E_RNA) where: Base-Base interactions energy: -196.480 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.024 local terms energy: -117.467855 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -22.237 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -157.411139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.411139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.411139 (E_RNA) where: Base-Base interactions energy: -55.340 where: short stacking energy: -43.393 Base-Backbone interact. energy: 1.981 local terms energy: -104.052168 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -154.595432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.595432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.595432 (E_RNA) where: Base-Base interactions energy: -59.370 where: short stacking energy: -46.037 Base-Backbone interact. energy: 2.530 local terms energy: -97.755553 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -168.283160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.283160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.283160 (E_RNA) where: Base-Base interactions energy: -70.364 where: short stacking energy: -41.074 Base-Backbone interact. energy: 0.255 local terms energy: -98.173532 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -500.097107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.097107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.097107 (E_RNA) where: Base-Base interactions energy: -343.479 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.101 local terms energy: -156.517214 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -41.608 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: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -509.695428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.695428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.695428 (E_RNA) where: Base-Base interactions energy: -343.291 where: short stacking energy: -160.318 Base-Backbone interact. energy: 0.002 local terms energy: -166.406663 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.639 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: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -500.412506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.412506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.412506 (E_RNA) where: Base-Base interactions energy: -329.996 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.103 local terms energy: -170.313636 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.199 tors. eta vs tors. theta energy: -43.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -452.465944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.465944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.465944 (E_RNA) where: Base-Base interactions energy: -305.111 where: short stacking energy: -137.165 Base-Backbone interact. energy: -0.012 local terms energy: -147.342493 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -40.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -432.574194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.574194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.574194 (E_RNA) where: Base-Base interactions energy: -282.714 where: short stacking energy: -114.755 Base-Backbone interact. energy: -0.428 local terms energy: -149.432452 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -32.778 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -429.497865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.497865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.497865 (E_RNA) where: Base-Base interactions energy: -279.425 where: short stacking energy: -126.631 Base-Backbone interact. energy: -1.613 local terms energy: -148.459147 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -352.270663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.270663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.270663 (E_RNA) where: Base-Base interactions energy: -204.585 where: short stacking energy: -112.032 Base-Backbone interact. energy: -0.164 local terms energy: -147.521797 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -33.565 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -24.610 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -159.793652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.793652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.793652 (E_RNA) where: Base-Base interactions energy: -63.708 where: short stacking energy: -52.186 Base-Backbone interact. energy: 0.828 local terms energy: -96.914113 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -4.646 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -196.389393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.389393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.389393 (E_RNA) where: Base-Base interactions energy: -98.511 where: short stacking energy: -51.095 Base-Backbone interact. energy: 0.814 local terms energy: -98.692518 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -2.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -124.912820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.912820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.912820 (E_RNA) where: Base-Base interactions energy: -38.832 where: short stacking energy: -35.119 Base-Backbone interact. energy: -0.268 local terms energy: -85.812734 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -507.748032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.748032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.748032 (E_RNA) where: Base-Base interactions energy: -344.711 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.091 local terms energy: -162.945871 where: bonds (distance) C4'-P energy: -30.836 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -47.770 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: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -491.081260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.081260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.081260 (E_RNA) where: Base-Base interactions energy: -336.347 where: short stacking energy: -142.665 Base-Backbone interact. energy: -0.189 local terms energy: -154.544709 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -41.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -478.159898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.159898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.159898 (E_RNA) where: Base-Base interactions energy: -323.856 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.644 local terms energy: -153.659611 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -41.525 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -439.713605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.713605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.713605 (E_RNA) where: Base-Base interactions energy: -286.943 where: short stacking energy: -128.922 Base-Backbone interact. energy: -0.046 local terms energy: -152.725086 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -40.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -434.253093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.253093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.253093 (E_RNA) where: Base-Base interactions energy: -295.618 where: short stacking energy: -118.571 Base-Backbone interact. energy: -0.496 local terms energy: -138.139448 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -426.621518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.621518 (E_RNA) where: Base-Base interactions energy: -292.551 where: short stacking energy: -123.532 Base-Backbone interact. energy: -0.389 local terms energy: -133.681016 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -40.555 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: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -331.055314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.055314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.055314 (E_RNA) where: Base-Base interactions energy: -197.363 where: short stacking energy: -89.281 Base-Backbone interact. energy: -0.214 local terms energy: -133.478656 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -27.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -171.260308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.260308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.260308 (E_RNA) where: Base-Base interactions energy: -66.994 where: short stacking energy: -66.994 Base-Backbone interact. energy: -1.541 local terms energy: -102.725456 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -182.473365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.473365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.473365 (E_RNA) where: Base-Base interactions energy: -93.415 where: short stacking energy: -41.871 Base-Backbone interact. energy: -0.458 local terms energy: -88.600380 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: 1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -141.091289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.091289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.091289 (E_RNA) where: Base-Base interactions energy: -63.988 where: short stacking energy: -48.853 Base-Backbone interact. energy: -0.174 local terms energy: -76.929038 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -515.858793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.858793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.858793 (E_RNA) where: Base-Base interactions energy: -354.024 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.191 local terms energy: -161.643770 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -489.429506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.429506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.429506 (E_RNA) where: Base-Base interactions energy: -330.538 where: short stacking energy: -142.513 Base-Backbone interact. energy: -0.267 local terms energy: -158.624116 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -40.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -473.095050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.095050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.095050 (E_RNA) where: Base-Base interactions energy: -316.897 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.468 local terms energy: -155.730207 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -36.619 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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -454.529016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.529016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.529016 (E_RNA) where: Base-Base interactions energy: -315.990 where: short stacking energy: -131.212 Base-Backbone interact. energy: -0.492 local terms energy: -138.046952 where: bonds (distance) C4'-P energy: -21.661 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -30.658 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: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -406.721100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.721100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.721100 (E_RNA) where: Base-Base interactions energy: -264.281 where: short stacking energy: -127.284 Base-Backbone interact. energy: -0.290 local terms energy: -142.150351 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -43.230 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -388.863682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.863682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.863682 (E_RNA) where: Base-Base interactions energy: -255.761 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.703 local terms energy: -132.399238 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -35.536 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -339.429775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.429775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.429775 (E_RNA) where: Base-Base interactions energy: -205.871 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.759 local terms energy: -132.800011 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -30.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -160.340934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.340934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.340934 (E_RNA) where: Base-Base interactions energy: -55.768 where: short stacking energy: -41.621 Base-Backbone interact. energy: -0.265 local terms energy: -104.307766 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -6.409 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: 167 Temperature: 1.300000 Total energy: -145.225828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.225828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.225828 (E_RNA) where: Base-Base interactions energy: -58.584 where: short stacking energy: -39.139 Base-Backbone interact. energy: 0.004 local terms energy: -86.644924 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: 4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -140.855028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.855028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.855028 (E_RNA) where: Base-Base interactions energy: -55.823 where: short stacking energy: -55.141 Base-Backbone interact. energy: 1.315 local terms energy: -86.347192 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -2.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -511.439306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.439306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.439306 (E_RNA) where: Base-Base interactions energy: -343.640 where: short stacking energy: -138.876 Base-Backbone interact. energy: -0.556 local terms energy: -167.243450 where: bonds (distance) C4'-P energy: -31.350 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -497.776987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.776987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.776987 (E_RNA) where: Base-Base interactions energy: -346.100 where: short stacking energy: -132.379 Base-Backbone interact. energy: -0.207 local terms energy: -151.469689 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -480.911175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.911175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.911175 (E_RNA) where: Base-Base interactions energy: -329.795 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.293 local terms energy: -150.823412 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -42.370 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: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -468.725973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.725973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.725973 (E_RNA) where: Base-Base interactions energy: -314.732 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.693 local terms energy: -153.301224 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -414.577952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.577952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.577952 (E_RNA) where: Base-Base interactions energy: -272.262 where: short stacking energy: -113.930 Base-Backbone interact. energy: 0.361 local terms energy: -142.676598 where: bonds (distance) C4'-P energy: -30.555 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -28.988 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: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -399.745503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.745503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.745503 (E_RNA) where: Base-Base interactions energy: -260.390 where: short stacking energy: -117.983 Base-Backbone interact. energy: 0.059 local terms energy: -139.414477 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -31.839 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: 168 Temperature: 1.200000 Total energy: -335.971155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.971155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.971155 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -100.003 Base-Backbone interact. energy: -0.123 local terms energy: -129.263181 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -29.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -156.364644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.364644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.364644 (E_RNA) where: Base-Base interactions energy: -60.927 where: short stacking energy: -54.231 Base-Backbone interact. energy: -1.015 local terms energy: -94.422807 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -16.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -160.567136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.567136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.567136 (E_RNA) where: Base-Base interactions energy: -64.340 where: short stacking energy: -44.427 Base-Backbone interact. energy: -0.941 local terms energy: -95.286044 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -136.870676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.870676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.870676 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -39.600 Base-Backbone interact. energy: 2.915 local terms energy: -91.420383 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: 3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -513.083335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.083335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.083335 (E_RNA) where: Base-Base interactions energy: -356.045 where: short stacking energy: -154.606 Base-Backbone interact. energy: -0.269 local terms energy: -156.769327 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -484.923812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.923812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.923812 (E_RNA) where: Base-Base interactions energy: -330.890 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.398 local terms energy: -153.635946 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -45.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -482.667760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.667760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.667760 (E_RNA) where: Base-Base interactions energy: -324.296 where: short stacking energy: -144.936 Base-Backbone interact. energy: -0.148 local terms energy: -158.223779 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -43.092 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -416.357830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.357830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.357830 (E_RNA) where: Base-Base interactions energy: -287.546 where: short stacking energy: -126.245 Base-Backbone interact. energy: -0.034 local terms energy: -128.777816 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -33.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -446.391006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.391006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.391006 (E_RNA) where: Base-Base interactions energy: -296.110 where: short stacking energy: -127.827 Base-Backbone interact. energy: -0.378 local terms energy: -149.903339 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -343.007749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.007749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.007749 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.076 local terms energy: -138.809368 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -411.214888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.214888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.214888 (E_RNA) where: Base-Base interactions energy: -274.428 where: short stacking energy: -134.238 Base-Backbone interact. energy: -0.067 local terms energy: -136.719543 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -146.229147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.229147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.229147 (E_RNA) where: Base-Base interactions energy: -53.283 where: short stacking energy: -40.086 Base-Backbone interact. energy: -0.749 local terms energy: -92.196890 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -154.776432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.776432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.776432 (E_RNA) where: Base-Base interactions energy: -64.466 where: short stacking energy: -38.130 Base-Backbone interact. energy: -0.547 local terms energy: -89.763107 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -146.140085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.140085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140085 (E_RNA) where: Base-Base interactions energy: -46.626 where: short stacking energy: -43.148 Base-Backbone interact. energy: -0.370 local terms energy: -99.143332 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -491.910592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.910592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.910592 (E_RNA) where: Base-Base interactions energy: -338.484 where: short stacking energy: -133.650 Base-Backbone interact. energy: -0.135 local terms energy: -153.291725 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -501.331444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.331444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.331444 (E_RNA) where: Base-Base interactions energy: -342.014 where: short stacking energy: -149.258 Base-Backbone interact. energy: -0.114 local terms energy: -159.203978 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -486.271927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.271927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.271927 (E_RNA) where: Base-Base interactions energy: -328.581 where: short stacking energy: -145.667 Base-Backbone interact. energy: -0.008 local terms energy: -157.682636 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -47.352 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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -431.714567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.714567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.714567 (E_RNA) where: Base-Base interactions energy: -292.984 where: short stacking energy: -111.610 Base-Backbone interact. energy: -0.423 local terms energy: -138.307273 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -438.792285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.792285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.792285 (E_RNA) where: Base-Base interactions energy: -298.467 where: short stacking energy: -130.543 Base-Backbone interact. energy: -0.580 local terms energy: -139.744725 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -353.697411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.697411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.697411 (E_RNA) where: Base-Base interactions energy: -219.016 where: short stacking energy: -105.934 Base-Backbone interact. energy: 0.514 local terms energy: -135.194776 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -30.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -397.614492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.614492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.614492 (E_RNA) where: Base-Base interactions energy: -285.561 where: short stacking energy: -122.379 Base-Backbone interact. energy: 2.089 local terms energy: -114.142769 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -28.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -153.205770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.205770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.205770 (E_RNA) where: Base-Base interactions energy: -44.282 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.492 local terms energy: -108.432260 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -141.033575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.033575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.033575 (E_RNA) where: Base-Base interactions energy: -46.863 where: short stacking energy: -43.520 Base-Backbone interact. energy: -0.805 local terms energy: -93.365772 where: bonds (distance) C4'-P energy: -27.508 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -132.529336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.529336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.529336 (E_RNA) where: Base-Base interactions energy: -37.852 where: short stacking energy: -29.195 Base-Backbone interact. energy: -0.115 local terms energy: -94.562001 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: 4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -493.585662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.585662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.585662 (E_RNA) where: Base-Base interactions energy: -333.592 where: short stacking energy: -140.600 Base-Backbone interact. energy: -0.097 local terms energy: -159.897168 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -34.851 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -42.173 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: 5 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -511.652738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.652738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.652738 (E_RNA) where: Base-Base interactions energy: -359.701 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.499 local terms energy: -151.452571 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -36.967 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -48.610 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: 171 Temperature: 1.000000 Total energy: -481.335987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.335987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.335987 (E_RNA) where: Base-Base interactions energy: -326.729 where: short stacking energy: -140.376 Base-Backbone interact. energy: 0.972 local terms energy: -155.579071 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -38.921 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -453.327991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.327991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.327991 (E_RNA) where: Base-Base interactions energy: -304.241 where: short stacking energy: -131.044 Base-Backbone interact. energy: -1.118 local terms energy: -147.968920 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -427.808194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.808194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.808194 (E_RNA) where: Base-Base interactions energy: -291.074 where: short stacking energy: -123.655 Base-Backbone interact. energy: -1.102 local terms energy: -135.631991 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -396.564696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.564696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.564696 (E_RNA) where: Base-Base interactions energy: -266.533 where: short stacking energy: -103.317 Base-Backbone interact. energy: -0.607 local terms energy: -129.424651 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -34.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -335.220496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.220496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.220496 (E_RNA) where: Base-Base interactions energy: -211.035 where: short stacking energy: -82.140 Base-Backbone interact. energy: 1.324 local terms energy: -125.509685 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -26.117 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: 8, replica: 3 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -162.474971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.474971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.474971 (E_RNA) where: Base-Base interactions energy: -77.984 where: short stacking energy: -50.664 Base-Backbone interact. energy: 1.454 local terms energy: -85.945043 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -10.096 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: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -157.897968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.897968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.897968 (E_RNA) where: Base-Base interactions energy: -68.736 where: short stacking energy: -52.339 Base-Backbone interact. energy: 0.171 local terms energy: -89.333655 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -160.233201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.233201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.233201 (E_RNA) where: Base-Base interactions energy: -75.456 where: short stacking energy: -31.842 Base-Backbone interact. energy: -0.570 local terms energy: -84.207255 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: 1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -515.113508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.113508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.113508 (E_RNA) where: Base-Base interactions energy: -348.905 where: short stacking energy: -151.797 Base-Backbone interact. energy: -0.124 local terms energy: -166.085106 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -490.176402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.176402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.176402 (E_RNA) where: Base-Base interactions energy: -331.478 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.230 local terms energy: -158.468768 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -476.391709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.391709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.391709 (E_RNA) where: Base-Base interactions energy: -325.938 where: short stacking energy: -136.998 Base-Backbone interact. energy: -0.542 local terms energy: -149.911656 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -448.472761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.472761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.472761 (E_RNA) where: Base-Base interactions energy: -306.538 where: short stacking energy: -126.866 Base-Backbone interact. energy: -0.346 local terms energy: -141.588683 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -35.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -433.520936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.520936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.520936 (E_RNA) where: Base-Base interactions energy: -279.363 where: short stacking energy: -119.019 Base-Backbone interact. energy: -1.262 local terms energy: -152.895890 where: bonds (distance) C4'-P energy: -30.916 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -37.736 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: 172 Temperature: 1.150000 Total energy: -432.353621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.353621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.353621 (E_RNA) where: Base-Base interactions energy: -276.109 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.137 local terms energy: -156.107804 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -37.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -351.010084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.010084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.010084 (E_RNA) where: Base-Base interactions energy: -213.440 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.014 local terms energy: -137.556864 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -20.905 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: 8, replica: 3 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -143.231485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.231485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.231485 (E_RNA) where: Base-Base interactions energy: -52.054 where: short stacking energy: -32.617 Base-Backbone interact. energy: 1.068 local terms energy: -92.245212 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: 9.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -131.973026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.973026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.973026 (E_RNA) where: Base-Base interactions energy: -45.041 where: short stacking energy: -26.754 Base-Backbone interact. energy: 0.322 local terms energy: -87.254078 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: 2.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -135.739580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.739580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.739580 (E_RNA) where: Base-Base interactions energy: -50.781 where: short stacking energy: -41.009 Base-Backbone interact. energy: 0.617 local terms energy: -85.576414 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: 5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -512.572696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.572696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572696 (E_RNA) where: Base-Base interactions energy: -348.272 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.237 local terms energy: -164.064071 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -489.320352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.320352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.320352 (E_RNA) where: Base-Base interactions energy: -334.514 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.810 local terms energy: -153.996228 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -36.868 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -489.541942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.541942 (E_RNA) where: Base-Base interactions energy: -329.807 where: short stacking energy: -139.159 Base-Backbone interact. energy: -0.181 local terms energy: -159.553665 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -40.669 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: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -429.845369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.845369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.845369 (E_RNA) where: Base-Base interactions energy: -285.551 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.009 local terms energy: -144.285001 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -26.298 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -426.864155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.864155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.864155 (E_RNA) where: Base-Base interactions energy: -287.736 where: short stacking energy: -118.557 Base-Backbone interact. energy: -0.382 local terms energy: -138.746689 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -405.566400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.566400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.566400 (E_RNA) where: Base-Base interactions energy: -273.948 where: short stacking energy: -118.373 Base-Backbone interact. energy: -1.194 local terms energy: -130.424622 where: bonds (distance) C4'-P energy: -34.081 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.107 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: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -337.789005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.789005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.789005 (E_RNA) where: Base-Base interactions energy: -211.730 where: short stacking energy: -108.512 Base-Backbone interact. energy: -0.755 local terms energy: -125.303315 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -16.862 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: 8, replica: 3 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -162.646420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.646420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.646420 (E_RNA) where: Base-Base interactions energy: -63.927 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.556 local terms energy: -98.162808 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: 1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -148.467963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.467963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.467963 (E_RNA) where: Base-Base interactions energy: -55.436 where: short stacking energy: -42.308 Base-Backbone interact. energy: -0.211 local terms energy: -92.821598 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: 9.534 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: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -145.243398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.243398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.243398 (E_RNA) where: Base-Base interactions energy: -50.392 where: short stacking energy: -50.030 Base-Backbone interact. energy: -0.308 local terms energy: -94.543461 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -509.415249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.415249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.415249 (E_RNA) where: Base-Base interactions energy: -348.206 where: short stacking energy: -153.132 Base-Backbone interact. energy: -0.437 local terms energy: -160.772411 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -45.956 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: 5 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -509.716270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.716270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716270 (E_RNA) where: Base-Base interactions energy: -346.396 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.465 local terms energy: -162.855399 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -33.382 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -488.370644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.370644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.370644 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -149.839 Base-Backbone interact. energy: -1.009 local terms energy: -152.255399 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -43.671 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -447.212729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.212729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.212729 (E_RNA) where: Base-Base interactions energy: -301.904 where: short stacking energy: -127.676 Base-Backbone interact. energy: 1.131 local terms energy: -146.440168 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -38.410 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: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -432.463743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.463743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.463743 (E_RNA) where: Base-Base interactions energy: -285.431 where: short stacking energy: -115.574 Base-Backbone interact. energy: -1.129 local terms energy: -145.903581 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -33.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -416.326767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.326767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.326767 (E_RNA) where: Base-Base interactions energy: -284.186 where: short stacking energy: -115.219 Base-Backbone interact. energy: -0.563 local terms energy: -131.577397 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -29.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -329.183661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.183661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.183661 (E_RNA) where: Base-Base interactions energy: -210.669 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.194 local terms energy: -118.320644 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -24.165 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: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -147.170267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.170267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.170267 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -41.861 Base-Backbone interact. energy: -0.464 local terms energy: -91.944577 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -138.315727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.315727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.315727 (E_RNA) where: Base-Base interactions energy: -54.467 where: short stacking energy: -35.649 Base-Backbone interact. energy: 0.010 local terms energy: -83.859302 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: 8.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -137.538658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.538658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.538658 (E_RNA) where: Base-Base interactions energy: -47.368 where: short stacking energy: -38.006 Base-Backbone interact. energy: -0.731 local terms energy: -89.439988 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -508.110153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.110153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.110153 (E_RNA) where: Base-Base interactions energy: -341.596 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.315 local terms energy: -166.199274 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -34.128 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -494.602433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.602433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.602433 (E_RNA) where: Base-Base interactions energy: -334.183 where: short stacking energy: -140.729 Base-Backbone interact. energy: -0.613 local terms energy: -159.806363 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -39.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -488.661505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.661505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.661505 (E_RNA) where: Base-Base interactions energy: -338.806 where: short stacking energy: -144.515 Base-Backbone interact. energy: -0.056 local terms energy: -149.800345 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -454.231122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.231122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.231122 (E_RNA) where: Base-Base interactions energy: -309.357 where: short stacking energy: -128.761 Base-Backbone interact. energy: -0.566 local terms energy: -144.308157 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.770 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -38.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -433.873493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.873493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.873493 (E_RNA) where: Base-Base interactions energy: -297.220 where: short stacking energy: -126.121 Base-Backbone interact. energy: -0.302 local terms energy: -136.350599 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -420.234147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.234147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.234147 (E_RNA) where: Base-Base interactions energy: -287.156 where: short stacking energy: -127.988 Base-Backbone interact. energy: -0.161 local terms energy: -132.916729 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -35.249 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: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -328.460142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.460142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.460142 (E_RNA) where: Base-Base interactions energy: -208.156 where: short stacking energy: -104.048 Base-Backbone interact. energy: -0.554 local terms energy: -119.750350 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -212.491102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.491102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.491102 (E_RNA) where: Base-Base interactions energy: -110.997 where: short stacking energy: -58.564 Base-Backbone interact. energy: -0.937 local terms energy: -100.557686 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -4.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -142.969874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.969874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.969874 (E_RNA) where: Base-Base interactions energy: -43.780 where: short stacking energy: -43.250 Base-Backbone interact. energy: -1.173 local terms energy: -98.015974 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -1.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -135.824509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.824509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.824509 (E_RNA) where: Base-Base interactions energy: -60.824 where: short stacking energy: -33.719 Base-Backbone interact. energy: -0.450 local terms energy: -74.550114 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -6.713 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -506.706278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.706278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.706278 (E_RNA) where: Base-Base interactions energy: -339.136 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.137 local terms energy: -167.432922 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -494.281673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.281673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.281673 (E_RNA) where: Base-Base interactions energy: -338.052 where: short stacking energy: -140.478 Base-Backbone interact. energy: -0.169 local terms energy: -156.060839 where: bonds (distance) C4'-P energy: -31.749 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.457 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: 176 Temperature: 1.000000 Total energy: -494.889169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.889169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.889169 (E_RNA) where: Base-Base interactions energy: -331.427 where: short stacking energy: -144.440 Base-Backbone interact. energy: -0.087 local terms energy: -163.374959 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -453.014970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.014970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.014970 (E_RNA) where: Base-Base interactions energy: -311.597 where: short stacking energy: -123.827 Base-Backbone interact. energy: 1.474 local terms energy: -142.891949 where: bonds (distance) C4'-P energy: -32.008 bonds (distance) P-C4' energy: -32.942 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -445.208692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.208692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.208692 (E_RNA) where: Base-Base interactions energy: -300.071 where: short stacking energy: -135.636 Base-Backbone interact. energy: -0.745 local terms energy: -144.392904 where: bonds (distance) C4'-P energy: -32.714 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -422.455381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.455381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.455381 (E_RNA) where: Base-Base interactions energy: -286.600 where: short stacking energy: -132.632 Base-Backbone interact. energy: -0.639 local terms energy: -135.217005 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -342.048066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.048066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.048066 (E_RNA) where: Base-Base interactions energy: -216.471 where: short stacking energy: -104.515 Base-Backbone interact. energy: 0.518 local terms energy: -126.095319 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.675 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: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -202.574381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.574381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.574381 (E_RNA) where: Base-Base interactions energy: -99.440 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.868 local terms energy: -102.266336 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -10.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -146.496487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.496487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.496487 (E_RNA) where: Base-Base interactions energy: -55.226 where: short stacking energy: -47.486 Base-Backbone interact. energy: 0.447 local terms energy: -91.717974 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -148.904466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.904466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.904466 (E_RNA) where: Base-Base interactions energy: -61.776 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.238 local terms energy: -86.890569 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: 4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -509.737564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.737564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.737564 (E_RNA) where: Base-Base interactions energy: -348.163 where: short stacking energy: -148.514 Base-Backbone interact. energy: -0.109 local terms energy: -161.465187 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.449 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: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -502.084587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.084587 (E_RNA) where: Base-Base interactions energy: -345.472 where: short stacking energy: -154.415 Base-Backbone interact. energy: 3.721 local terms energy: -160.333283 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -44.748 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -482.122619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.122619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.122619 (E_RNA) where: Base-Base interactions energy: -329.115 where: short stacking energy: -144.157 Base-Backbone interact. energy: -0.664 local terms energy: -152.344274 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -441.289302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.289302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.289302 (E_RNA) where: Base-Base interactions energy: -288.955 where: short stacking energy: -135.322 Base-Backbone interact. energy: -0.011 local terms energy: -152.322599 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -40.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -439.871402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.871402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.871402 (E_RNA) where: Base-Base interactions energy: -287.606 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.554 local terms energy: -151.711002 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -33.287 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -438.312314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.312314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.312314 (E_RNA) where: Base-Base interactions energy: -295.454 where: short stacking energy: -127.587 Base-Backbone interact. energy: -0.602 local terms energy: -142.256470 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -365.904361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.904361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.904361 (E_RNA) where: Base-Base interactions energy: -218.418 where: short stacking energy: -102.707 Base-Backbone interact. energy: -0.803 local terms energy: -146.683255 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -202.443179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.443179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.443179 (E_RNA) where: Base-Base interactions energy: -109.606 where: short stacking energy: -54.618 Base-Backbone interact. energy: 1.022 local terms energy: -93.858634 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -139.525384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.525384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.525384 (E_RNA) where: Base-Base interactions energy: -54.210 where: short stacking energy: -32.764 Base-Backbone interact. energy: -1.345 local terms energy: -83.970603 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -17.853 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: 10, replica: 3 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -131.948589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.948589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.948589 (E_RNA) where: Base-Base interactions energy: -44.327 where: short stacking energy: -42.206 Base-Backbone interact. energy: 0.467 local terms energy: -88.089249 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -521.998906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.998906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.998906 (E_RNA) where: Base-Base interactions energy: -353.923 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.296 local terms energy: -167.779701 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -493.377904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.377904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.377904 (E_RNA) where: Base-Base interactions energy: -329.968 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.979 local terms energy: -162.430391 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -43.472 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: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -475.878563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.878563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.878563 (E_RNA) where: Base-Base interactions energy: -328.327 where: short stacking energy: -143.738 Base-Backbone interact. energy: -0.161 local terms energy: -147.390351 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -427.759873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.759873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.759873 (E_RNA) where: Base-Base interactions energy: -284.521 where: short stacking energy: -121.578 Base-Backbone interact. energy: -0.335 local terms energy: -142.904279 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -30.457 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: 178 Temperature: 1.100000 Total energy: -443.604962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.604962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.604962 (E_RNA) where: Base-Base interactions energy: -306.755 where: short stacking energy: -130.656 Base-Backbone interact. energy: -0.411 local terms energy: -136.439098 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -32.744 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: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -439.516791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.516791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.516791 (E_RNA) where: Base-Base interactions energy: -288.718 where: short stacking energy: -116.964 Base-Backbone interact. energy: 1.896 local terms energy: -152.695272 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -40.001 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: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -354.162781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.162781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.162781 (E_RNA) where: Base-Base interactions energy: -222.027 where: short stacking energy: -109.603 Base-Backbone interact. energy: -0.375 local terms energy: -131.760802 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -189.368125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.368125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.368125 (E_RNA) where: Base-Base interactions energy: -87.185 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.228 local terms energy: -101.954309 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -7.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -150.532747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.532747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.532747 (E_RNA) where: Base-Base interactions energy: -54.862 where: short stacking energy: -40.235 Base-Backbone interact. energy: -0.217 local terms energy: -95.454380 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -3.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -133.849372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.849372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.849372 (E_RNA) where: Base-Base interactions energy: -43.972 where: short stacking energy: -35.233 Base-Backbone interact. energy: -0.335 local terms energy: -89.541817 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -517.242558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.242558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.242558 (E_RNA) where: Base-Base interactions energy: -354.812 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.438 local terms energy: -161.993026 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -50.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -489.523575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.523575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.523575 (E_RNA) where: Base-Base interactions energy: -336.794 where: short stacking energy: -140.865 Base-Backbone interact. energy: -0.386 local terms energy: -152.342937 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -42.211 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: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -456.793962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.793962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.793962 (E_RNA) where: Base-Base interactions energy: -305.431 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.265 local terms energy: -151.098311 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -40.954 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -448.441353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.441353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.441353 (E_RNA) where: Base-Base interactions energy: -307.077 where: short stacking energy: -133.175 Base-Backbone interact. energy: -0.945 local terms energy: -140.418848 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -14.342 tors. eta vs tors. theta energy: -37.651 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -442.569867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.569867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.569867 (E_RNA) where: Base-Base interactions energy: -298.740 where: short stacking energy: -125.506 Base-Backbone interact. energy: -0.259 local terms energy: -143.570817 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -412.012231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.012231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.012231 (E_RNA) where: Base-Base interactions energy: -281.106 where: short stacking energy: -127.102 Base-Backbone interact. energy: -0.043 local terms energy: -130.863212 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -31.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -355.828905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.828905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.828905 (E_RNA) where: Base-Base interactions energy: -217.234 where: short stacking energy: -105.525 Base-Backbone interact. energy: -0.455 local terms energy: -138.140797 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -222.034576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.034576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.034576 (E_RNA) where: Base-Base interactions energy: -116.321 where: short stacking energy: -63.360 Base-Backbone interact. energy: -0.232 local terms energy: -105.481540 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -144.262034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.262034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.262034 (E_RNA) where: Base-Base interactions energy: -57.313 where: short stacking energy: -54.684 Base-Backbone interact. energy: -0.163 local terms energy: -86.786704 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -0.428 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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -142.534582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.534582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.534582 (E_RNA) where: Base-Base interactions energy: -52.000 where: short stacking energy: -38.276 Base-Backbone interact. energy: 0.048 local terms energy: -90.582794 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: 4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -497.847625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.847625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.847625 (E_RNA) where: Base-Base interactions energy: -346.553 where: short stacking energy: -151.945 Base-Backbone interact. energy: -0.227 local terms energy: -151.068102 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -519.076604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.076604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.076604 (E_RNA) where: Base-Base interactions energy: -358.889 where: short stacking energy: -167.029 Base-Backbone interact. energy: 0.168 local terms energy: -160.355296 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -48.157 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: 180 Temperature: 1.000000 Total energy: -451.057860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.057860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.057860 (E_RNA) where: Base-Base interactions energy: -303.876 where: short stacking energy: -136.795 Base-Backbone interact. energy: -0.204 local terms energy: -146.978222 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -37.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -465.442393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.442393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.442393 (E_RNA) where: Base-Base interactions energy: -327.548 where: short stacking energy: -132.978 Base-Backbone interact. energy: -0.155 local terms energy: -137.739013 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -430.723677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.723677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.723677 (E_RNA) where: Base-Base interactions energy: -288.318 where: short stacking energy: -123.690 Base-Backbone interact. energy: -0.186 local terms energy: -142.219729 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -432.218058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.218058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.218058 (E_RNA) where: Base-Base interactions energy: -297.708 where: short stacking energy: -122.764 Base-Backbone interact. energy: -0.183 local terms energy: -134.327039 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -337.740698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.740698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.740698 (E_RNA) where: Base-Base interactions energy: -216.645 where: short stacking energy: -91.716 Base-Backbone interact. energy: -0.194 local terms energy: -120.901229 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -171.958788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.958788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.958788 (E_RNA) where: Base-Base interactions energy: -69.563 where: short stacking energy: -57.851 Base-Backbone interact. energy: -0.053 local terms energy: -102.343147 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -9.899 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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -172.174238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.174238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.174238 (E_RNA) where: Base-Base interactions energy: -77.073 where: short stacking energy: -42.328 Base-Backbone interact. energy: 0.914 local terms energy: -96.015821 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -147.026593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.026593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.026593 (E_RNA) where: Base-Base interactions energy: -57.154 where: short stacking energy: -35.957 Base-Backbone interact. energy: 1.710 local terms energy: -91.582900 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: 8.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -502.406029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.406029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.406029 (E_RNA) where: Base-Base interactions energy: -341.119 where: short stacking energy: -138.439 Base-Backbone interact. energy: 1.535 local terms energy: -162.822198 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -465.390278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.390278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.390278 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.007 local terms energy: -149.146796 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -44.487 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: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -506.007186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.007186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.007186 (E_RNA) where: Base-Base interactions energy: -344.872 where: short stacking energy: -154.871 Base-Backbone interact. energy: -0.030 local terms energy: -161.104929 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -46.918 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: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -451.457764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.457764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.457764 (E_RNA) where: Base-Base interactions energy: -299.041 where: short stacking energy: -132.301 Base-Backbone interact. energy: 2.060 local terms energy: -154.476010 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -42.033 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: 6 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -460.633034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.633034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.633034 (E_RNA) where: Base-Base interactions energy: -316.631 where: short stacking energy: -128.424 Base-Backbone interact. energy: 1.612 local terms energy: -145.614127 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -38.917 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: 181 Temperature: 1.150000 Total energy: -353.541946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.541946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.541946 (E_RNA) where: Base-Base interactions energy: -224.142 where: short stacking energy: -110.494 Base-Backbone interact. energy: -0.664 local terms energy: -128.736358 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -35.969 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -409.389216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.389216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.389216 (E_RNA) where: Base-Base interactions energy: -281.767 where: short stacking energy: -129.005 Base-Backbone interact. energy: -0.168 local terms energy: -127.454260 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -157.648179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.648179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.648179 (E_RNA) where: Base-Base interactions energy: -70.010 where: short stacking energy: -54.236 Base-Backbone interact. energy: -0.212 local terms energy: -87.425479 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -32.897 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -8.629 tors. eta vs tors. theta energy: 3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -142.694824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.694824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.694824 (E_RNA) where: Base-Base interactions energy: -49.718 where: short stacking energy: -29.706 Base-Backbone interact. energy: -0.504 local terms energy: -92.473213 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: 3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -137.727601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.727601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.727601 (E_RNA) where: Base-Base interactions energy: -45.781 where: short stacking energy: -36.071 Base-Backbone interact. energy: 1.509 local terms energy: -93.455469 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -496.946986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.946986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.946986 (E_RNA) where: Base-Base interactions energy: -338.479 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.000 local terms energy: -158.467970 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -45.217 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: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -458.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.305712 (E_RNA) where: Base-Base interactions energy: -303.593 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.093 local terms energy: -154.619617 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -502.566733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.566733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.566733 (E_RNA) where: Base-Base interactions energy: -343.586 where: short stacking energy: -150.841 Base-Backbone interact. energy: 0.439 local terms energy: -159.419947 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -454.008122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.008122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.008122 (E_RNA) where: Base-Base interactions energy: -306.430 where: short stacking energy: -133.529 Base-Backbone interact. energy: -0.211 local terms energy: -147.366806 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -462.176040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.176040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.176040 (E_RNA) where: Base-Base interactions energy: -311.842 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.648 local terms energy: -149.685366 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -352.669381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.669381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.669381 (E_RNA) where: Base-Base interactions energy: -213.499 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.038 local terms energy: -139.132773 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -424.019979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.019979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.019979 (E_RNA) where: Base-Base interactions energy: -280.522 where: short stacking energy: -125.212 Base-Backbone interact. energy: 1.323 local terms energy: -144.821085 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -209.241036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.241036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.241036 (E_RNA) where: Base-Base interactions energy: -107.861 where: short stacking energy: -51.640 Base-Backbone interact. energy: 1.610 local terms energy: -102.990371 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -155.873751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.873751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.873751 (E_RNA) where: Base-Base interactions energy: -49.126 where: short stacking energy: -48.715 Base-Backbone interact. energy: 2.784 local terms energy: -109.531475 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -145.916016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.916016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.916016 (E_RNA) where: Base-Base interactions energy: -53.297 where: short stacking energy: -50.692 Base-Backbone interact. energy: 0.004 local terms energy: -92.623141 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -5.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -501.744801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.744801 (E_RNA) where: Base-Base interactions energy: -341.015 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.215 local terms energy: -160.514589 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -33.842 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -503.050962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.050962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.050962 (E_RNA) where: Base-Base interactions energy: -349.166 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.211 local terms energy: -153.674023 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -50.072 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -474.579600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.579600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.579600 (E_RNA) where: Base-Base interactions energy: -320.283 where: short stacking energy: -133.009 Base-Backbone interact. energy: 2.246 local terms energy: -156.543232 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -37.862 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -465.482441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.482441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.482441 (E_RNA) where: Base-Base interactions energy: -323.336 where: short stacking energy: -139.286 Base-Backbone interact. energy: -1.317 local terms energy: -140.829721 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -447.067962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.067962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.067962 (E_RNA) where: Base-Base interactions energy: -299.510 where: short stacking energy: -122.918 Base-Backbone interact. energy: -0.441 local terms energy: -147.116598 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -421.626916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.626916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.626916 (E_RNA) where: Base-Base interactions energy: -284.629 where: short stacking energy: -124.804 Base-Backbone interact. energy: -0.611 local terms energy: -136.387600 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -31.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -329.348776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.348776 (E_RNA) where: Base-Base interactions energy: -217.445 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.702 local terms energy: -111.201299 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -9.183 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -245.235018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.235018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.235018 (E_RNA) where: Base-Base interactions energy: -138.050 where: short stacking energy: -70.218 Base-Backbone interact. energy: 0.253 local terms energy: -107.437284 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -11.420 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: 3 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -153.543925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.543925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.543925 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -47.507 Base-Backbone interact. energy: -0.032 local terms energy: -103.250482 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -24.253 tors. eta vs tors. theta energy: 1.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -139.190572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.190572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.190572 (E_RNA) where: Base-Base interactions energy: -65.680 where: short stacking energy: -40.900 Base-Backbone interact. energy: -0.135 local terms energy: -73.376150 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -508.876696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.876696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.876696 (E_RNA) where: Base-Base interactions energy: -347.190 where: short stacking energy: -152.656 Base-Backbone interact. energy: -1.299 local terms energy: -160.387886 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -504.601819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.601819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.601819 (E_RNA) where: Base-Base interactions energy: -335.515 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.265 local terms energy: -168.822011 where: bonds (distance) C4'-P energy: -34.849 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -467.888493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.888493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.888493 (E_RNA) where: Base-Base interactions energy: -326.838 where: short stacking energy: -145.439 Base-Backbone interact. energy: -1.004 local terms energy: -140.046652 where: bonds (distance) C4'-P energy: -11.391 bonds (distance) P-C4' energy: -33.937 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -466.263029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.263029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.263029 (E_RNA) where: Base-Base interactions energy: -311.258 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.416 local terms energy: -154.589482 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -47.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -441.821126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.821126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.821126 (E_RNA) where: Base-Base interactions energy: -297.978 where: short stacking energy: -125.368 Base-Backbone interact. energy: -0.501 local terms energy: -143.342174 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -38.555 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: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -415.074050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.074050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.074050 (E_RNA) where: Base-Base interactions energy: -278.470 where: short stacking energy: -129.931 Base-Backbone interact. energy: 0.065 local terms energy: -136.669121 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -334.290179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.290179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.290179 (E_RNA) where: Base-Base interactions energy: -202.816 where: short stacking energy: -98.122 Base-Backbone interact. energy: 1.033 local terms energy: -132.506841 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -253.965084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.965084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.965084 (E_RNA) where: Base-Base interactions energy: -149.531 where: short stacking energy: -82.007 Base-Backbone interact. energy: -0.611 local terms energy: -103.823320 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -134.585669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.585669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.585669 (E_RNA) where: Base-Base interactions energy: -47.159 where: short stacking energy: -37.204 Base-Backbone interact. energy: -0.146 local terms energy: -87.280861 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -135.174321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.174321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.174321 (E_RNA) where: Base-Base interactions energy: -52.655 where: short stacking energy: -49.714 Base-Backbone interact. energy: 1.111 local terms energy: -83.630061 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -0.026 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: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -518.311786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.311786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.311786 (E_RNA) where: Base-Base interactions energy: -349.978 where: short stacking energy: -155.099 Base-Backbone interact. energy: -0.241 local terms energy: -168.092883 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -491.599349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.599349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.599349 (E_RNA) where: Base-Base interactions energy: -335.322 where: short stacking energy: -143.234 Base-Backbone interact. energy: -0.879 local terms energy: -155.398357 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -477.568645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.568645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.568645 (E_RNA) where: Base-Base interactions energy: -327.589 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.167 local terms energy: -149.812946 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -448.847124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.847124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.847124 (E_RNA) where: Base-Base interactions energy: -312.276 where: short stacking energy: -133.837 Base-Backbone interact. energy: -0.491 local terms energy: -136.079680 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -37.821 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: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -435.222333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.222333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.222333 (E_RNA) where: Base-Base interactions energy: -285.750 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.079 local terms energy: -149.393287 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -42.958 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -414.296063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.296063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.296063 (E_RNA) where: Base-Base interactions energy: -270.828 where: short stacking energy: -111.937 Base-Backbone interact. energy: -0.695 local terms energy: -142.772450 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -39.573 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: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -345.958105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.958105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.958105 (E_RNA) where: Base-Base interactions energy: -210.544 where: short stacking energy: -93.391 Base-Backbone interact. energy: 0.515 local terms energy: -135.929154 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -244.097042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.097042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.097042 (E_RNA) where: Base-Base interactions energy: -143.133 where: short stacking energy: -70.848 Base-Backbone interact. energy: -0.221 local terms energy: -100.743362 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -13.264 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -143.451582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.451582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.451582 (E_RNA) where: Base-Base interactions energy: -45.678 where: short stacking energy: -42.104 Base-Backbone interact. energy: -1.171 local terms energy: -96.602226 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -191.711232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.711232 (E_RNA) where: Base-Base interactions energy: -84.181 where: short stacking energy: -43.215 Base-Backbone interact. energy: -0.746 local terms energy: -106.784543 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -9.535 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -497.426008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.426008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.426008 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.386 local terms energy: -158.539099 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -44.247 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: 5 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -492.848717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.848717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.848717 (E_RNA) where: Base-Base interactions energy: -348.191 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.104 local terms energy: -144.553831 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -45.384 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: 186 Temperature: 1.000000 Total energy: -484.186877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.186877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.186877 (E_RNA) where: Base-Base interactions energy: -332.219 where: short stacking energy: -128.078 Base-Backbone interact. energy: 1.957 local terms energy: -153.925143 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -40.368 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -455.522642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.522642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.522642 (E_RNA) where: Base-Base interactions energy: -298.190 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.674 local terms energy: -156.659083 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -32.385 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -433.583808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.583808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.583808 (E_RNA) where: Base-Base interactions energy: -290.895 where: short stacking energy: -132.343 Base-Backbone interact. energy: -0.055 local terms energy: -142.632895 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -38.415 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: 186 Temperature: 1.150000 Total energy: -428.936176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.936176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.936176 (E_RNA) where: Base-Base interactions energy: -301.649 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.294 local terms energy: -126.993775 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -34.906 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: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -340.232334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.232334 (E_RNA) where: Base-Base interactions energy: -215.645 where: short stacking energy: -112.340 Base-Backbone interact. energy: 4.761 local terms energy: -129.348570 where: bonds (distance) C4'-P energy: -32.246 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -205.590779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.590779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.590779 (E_RNA) where: Base-Base interactions energy: -109.563 where: short stacking energy: -53.428 Base-Backbone interact. energy: -0.183 local terms energy: -95.844089 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -132.149943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.149943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.149943 (E_RNA) where: Base-Base interactions energy: -55.357 where: short stacking energy: -41.497 Base-Backbone interact. energy: -0.105 local terms energy: -76.687938 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -150.346261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.346261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.346261 (E_RNA) where: Base-Base interactions energy: -63.884 where: short stacking energy: -41.265 Base-Backbone interact. energy: 0.138 local terms energy: -86.600191 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -34.301 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: 1.257 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: 187 Temperature: 0.900000 Total energy: -502.200970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.200970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.200970 (E_RNA) where: Base-Base interactions energy: -342.351 where: short stacking energy: -146.576 Base-Backbone interact. energy: -0.112 local terms energy: -159.738358 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -48.415 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: 5 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -501.490847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.490847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.490847 (E_RNA) where: Base-Base interactions energy: -340.940 where: short stacking energy: -150.964 Base-Backbone interact. energy: -0.187 local terms energy: -160.363804 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -33.809 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -45.677 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: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -481.592836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.592836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.592836 (E_RNA) where: Base-Base interactions energy: -332.697 where: short stacking energy: -139.867 Base-Backbone interact. energy: -0.382 local terms energy: -148.514769 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -459.390807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.390807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.390807 (E_RNA) where: Base-Base interactions energy: -307.655 where: short stacking energy: -144.389 Base-Backbone interact. energy: -0.663 local terms energy: -151.072756 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -423.364318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.364318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.364318 (E_RNA) where: Base-Base interactions energy: -280.388 where: short stacking energy: -117.719 Base-Backbone interact. energy: -0.365 local terms energy: -142.611162 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -416.596638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.596638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.596638 (E_RNA) where: Base-Base interactions energy: -272.066 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.527 local terms energy: -144.003338 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -35.133 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -352.774727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.774727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.774727 (E_RNA) where: Base-Base interactions energy: -211.449 where: short stacking energy: -107.567 Base-Backbone interact. energy: -0.774 local terms energy: -140.552555 where: bonds (distance) C4'-P energy: -27.217 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -22.768 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: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -150.843101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.843101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.843101 (E_RNA) where: Base-Base interactions energy: -53.503 where: short stacking energy: -45.186 Base-Backbone interact. energy: 3.991 local terms energy: -101.330809 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -2.403 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: 187 Temperature: 1.300000 Total energy: -183.689215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.689215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.689215 (E_RNA) where: Base-Base interactions energy: -93.854 where: short stacking energy: -56.700 Base-Backbone interact. energy: 0.646 local terms energy: -90.480460 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -23.357 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -143.399569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.399569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.399569 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -34.249 Base-Backbone interact. energy: -0.825 local terms energy: -89.296133 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -501.647466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.647466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.647466 (E_RNA) where: Base-Base interactions energy: -336.572 where: short stacking energy: -143.351 Base-Backbone interact. energy: -0.792 local terms energy: -164.283741 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -38.154 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -44.887 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: 5 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -495.778452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.778452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.778452 (E_RNA) where: Base-Base interactions energy: -344.348 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.026 local terms energy: -151.404457 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -46.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -476.709606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.709606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.709606 (E_RNA) where: Base-Base interactions energy: -321.304 where: short stacking energy: -129.777 Base-Backbone interact. energy: -0.754 local terms energy: -154.651888 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -41.785 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: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -454.653042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.653042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.653042 (E_RNA) where: Base-Base interactions energy: -304.783 where: short stacking energy: -128.888 Base-Backbone interact. energy: -0.097 local terms energy: -149.773207 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -38.044 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: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -437.126730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.126730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.126730 (E_RNA) where: Base-Base interactions energy: -294.349 where: short stacking energy: -122.102 Base-Backbone interact. energy: -0.341 local terms energy: -142.436884 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -392.743423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.743423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.743423 (E_RNA) where: Base-Base interactions energy: -274.185 where: short stacking energy: -115.422 Base-Backbone interact. energy: -0.687 local terms energy: -117.871157 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -32.631 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: 188 Temperature: 1.200000 Total energy: -342.112461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.112461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.112461 (E_RNA) where: Base-Base interactions energy: -209.254 where: short stacking energy: -103.173 Base-Backbone interact. energy: -0.535 local terms energy: -132.323855 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -29.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -151.964204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.964204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.964204 (E_RNA) where: Base-Base interactions energy: -53.133 where: short stacking energy: -35.790 Base-Backbone interact. energy: 1.928 local terms energy: -100.759719 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: 3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -195.106087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.106087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.106087 (E_RNA) where: Base-Base interactions energy: -96.510 where: short stacking energy: -50.761 Base-Backbone interact. energy: -0.739 local terms energy: -97.857281 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -130.839383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.839383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.839383 (E_RNA) where: Base-Base interactions energy: -41.323 where: short stacking energy: -32.505 Base-Backbone interact. energy: -0.067 local terms energy: -89.449521 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -1.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -499.529536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.529536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.529536 (E_RNA) where: Base-Base interactions energy: -336.732 where: short stacking energy: -150.528 Base-Backbone interact. energy: 1.495 local terms energy: -164.292224 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -500.891035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.891035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.891035 (E_RNA) where: Base-Base interactions energy: -339.146 where: short stacking energy: -148.991 Base-Backbone interact. energy: 0.070 local terms energy: -161.815227 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -46.119 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: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -461.931090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.931090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.931090 (E_RNA) where: Base-Base interactions energy: -320.107 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.390 local terms energy: -141.434730 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -38.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -454.684706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.684706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.684706 (E_RNA) where: Base-Base interactions energy: -300.926 where: short stacking energy: -127.607 Base-Backbone interact. energy: -0.059 local terms energy: -153.699205 where: bonds (distance) C4'-P energy: -30.313 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -420.614326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.614326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.614326 (E_RNA) where: Base-Base interactions energy: -281.521 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.048 local terms energy: -139.045252 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -26.226 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: 189 Temperature: 1.150000 Total energy: -431.482321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.482321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.482321 (E_RNA) where: Base-Base interactions energy: -286.142 where: short stacking energy: -119.293 Base-Backbone interact. energy: 0.683 local terms energy: -146.023318 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -35.184 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: 189 Temperature: 1.200000 Total energy: -359.769256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.769256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.769256 (E_RNA) where: Base-Base interactions energy: -231.500 where: short stacking energy: -108.574 Base-Backbone interact. energy: -0.144 local terms energy: -128.125303 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -30.866 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: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -147.586423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.586423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.586423 (E_RNA) where: Base-Base interactions energy: -52.780 where: short stacking energy: -48.910 Base-Backbone interact. energy: 0.611 local terms energy: -95.416911 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -161.406326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.406326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.406326 (E_RNA) where: Base-Base interactions energy: -68.304 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.075 local terms energy: -93.028033 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -179.524593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.524593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.524593 (E_RNA) where: Base-Base interactions energy: -78.719 where: short stacking energy: -69.049 Base-Backbone interact. energy: -0.296 local terms energy: -100.509959 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -505.092596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.092596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.092596 (E_RNA) where: Base-Base interactions energy: -338.684 where: short stacking energy: -139.737 Base-Backbone interact. energy: -0.130 local terms energy: -166.279051 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -35.373 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -482.286306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.286306 (E_RNA) where: Base-Base interactions energy: -325.683 where: short stacking energy: -139.067 Base-Backbone interact. energy: -0.129 local terms energy: -156.473836 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -43.499 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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -468.799672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.799672 (E_RNA) where: Base-Base interactions energy: -310.353 where: short stacking energy: -132.780 Base-Backbone interact. energy: -0.170 local terms energy: -158.277090 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -466.608230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.608230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.608230 (E_RNA) where: Base-Base interactions energy: -326.300 where: short stacking energy: -131.076 Base-Backbone interact. energy: -0.097 local terms energy: -140.211336 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -449.338966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.338966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.338966 (E_RNA) where: Base-Base interactions energy: -297.061 where: short stacking energy: -130.862 Base-Backbone interact. energy: -0.110 local terms energy: -152.168264 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -36.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -392.203484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.203484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.203484 (E_RNA) where: Base-Base interactions energy: -254.261 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.225 local terms energy: -137.717334 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -34.327 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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -288.913410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.913410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.913410 (E_RNA) where: Base-Base interactions energy: -173.158 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.316 local terms energy: -115.439963 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -16.030 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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -169.814117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.814117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.814117 (E_RNA) where: Base-Base interactions energy: -65.159 where: short stacking energy: -50.027 Base-Backbone interact. energy: 0.135 local terms energy: -104.790134 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -152.720633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.720633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.720633 (E_RNA) where: Base-Base interactions energy: -65.205 where: short stacking energy: -46.596 Base-Backbone interact. energy: -2.585 local terms energy: -84.930962 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.370 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: 7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -133.901454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.901454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.901454 (E_RNA) where: Base-Base interactions energy: -49.925 where: short stacking energy: -35.624 Base-Backbone interact. energy: -0.968 local terms energy: -83.007986 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: 8.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -507.642457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.642457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.642457 (E_RNA) where: Base-Base interactions energy: -341.440 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.024 local terms energy: -166.178486 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -35.274 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -481.223579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.223579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.223579 (E_RNA) where: Base-Base interactions energy: -326.088 where: short stacking energy: -141.057 Base-Backbone interact. energy: -0.437 local terms energy: -154.698794 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -40.058 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -458.458112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.458112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.458112 (E_RNA) where: Base-Base interactions energy: -308.873 where: short stacking energy: -134.052 Base-Backbone interact. energy: 1.008 local terms energy: -150.593508 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -450.766643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.766643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.766643 (E_RNA) where: Base-Base interactions energy: -299.494 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.358 local terms energy: -150.914540 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -34.442 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -482.959540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.959540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.959540 (E_RNA) where: Base-Base interactions energy: -325.542 where: short stacking energy: -150.613 Base-Backbone interact. energy: 0.031 local terms energy: -157.448421 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -35.664 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -43.043 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: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -404.006933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.006933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.006933 (E_RNA) where: Base-Base interactions energy: -284.501 where: short stacking energy: -131.817 Base-Backbone interact. energy: -0.042 local terms energy: -119.463733 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -307.671885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.671885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.671885 (E_RNA) where: Base-Base interactions energy: -193.796 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.478 local terms energy: -113.397719 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -10.193 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: 8, replica: 3 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -154.117171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.117171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.117171 (E_RNA) where: Base-Base interactions energy: -61.431 where: short stacking energy: -39.445 Base-Backbone interact. energy: -0.847 local terms energy: -91.839337 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -146.363673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.363673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.363673 (E_RNA) where: Base-Base interactions energy: -51.488 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.725 local terms energy: -94.151136 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: 1.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -180.504331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.504331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.504331 (E_RNA) where: Base-Base interactions energy: -84.678 where: short stacking energy: -41.140 Base-Backbone interact. energy: -0.128 local terms energy: -95.699118 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: 0.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -506.568131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.568131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.568131 (E_RNA) where: Base-Base interactions energy: -346.458 where: short stacking energy: -152.521 Base-Backbone interact. energy: 0.315 local terms energy: -160.425609 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -48.022 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: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -487.509472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.509472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509472 (E_RNA) where: Base-Base interactions energy: -317.958 where: short stacking energy: -134.664 Base-Backbone interact. energy: -1.170 local terms energy: -168.381315 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -35.152 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -39.777 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: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -459.111796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.111796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.111796 (E_RNA) where: Base-Base interactions energy: -299.998 where: short stacking energy: -134.971 Base-Backbone interact. energy: -1.367 local terms energy: -157.746347 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -34.298 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -38.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -460.177542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.177542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.177542 (E_RNA) where: Base-Base interactions energy: -309.586 where: short stacking energy: -137.784 Base-Backbone interact. energy: 0.044 local terms energy: -150.635251 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -453.610724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.610724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.610724 (E_RNA) where: Base-Base interactions energy: -301.515 where: short stacking energy: -117.142 Base-Backbone interact. energy: -0.308 local terms energy: -151.787278 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -421.296999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.296999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.296999 (E_RNA) where: Base-Base interactions energy: -279.820 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.123 local terms energy: -141.353602 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.811 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: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -374.820017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.820017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.820017 (E_RNA) where: Base-Base interactions energy: -256.112 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.386 local terms energy: -118.322091 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -24.870 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: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -160.098330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.098330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.098330 (E_RNA) where: Base-Base interactions energy: -69.697 where: short stacking energy: -47.546 Base-Backbone interact. energy: -0.361 local terms energy: -90.040587 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -5.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -183.744007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.744007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.744007 (E_RNA) where: Base-Base interactions energy: -106.226 where: short stacking energy: -54.579 Base-Backbone interact. energy: -0.420 local terms energy: -77.097916 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -11.765 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -7.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -130.368976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.368976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.368976 (E_RNA) where: Base-Base interactions energy: -46.883 where: short stacking energy: -30.181 Base-Backbone interact. energy: -0.962 local terms energy: -82.523697 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: 6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -497.265314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.265314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.265314 (E_RNA) where: Base-Base interactions energy: -337.206 where: short stacking energy: -149.490 Base-Backbone interact. energy: -1.069 local terms energy: -158.990951 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -32.786 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -45.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -496.907865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.907865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.907865 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -144.729 Base-Backbone interact. energy: -0.464 local terms energy: -155.194120 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -459.354703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.354703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.354703 (E_RNA) where: Base-Base interactions energy: -317.460 where: short stacking energy: -125.345 Base-Backbone interact. energy: -0.299 local terms energy: -141.595734 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -461.683146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.683146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.683146 (E_RNA) where: Base-Base interactions energy: -308.672 where: short stacking energy: -131.463 Base-Backbone interact. energy: -0.484 local terms energy: -152.527454 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -40.247 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: 8 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -442.835737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.835737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.835737 (E_RNA) where: Base-Base interactions energy: -301.972 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.441 local terms energy: -140.422941 where: bonds (distance) C4'-P energy: -34.044 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -33.397 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: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -424.421047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.421047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.421047 (E_RNA) where: Base-Base interactions energy: -287.468 where: short stacking energy: -111.787 Base-Backbone interact. energy: -0.299 local terms energy: -136.654083 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -36.253 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: 193 Temperature: 1.200000 Total energy: -364.427031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.427031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.427031 (E_RNA) where: Base-Base interactions energy: -243.744 where: short stacking energy: -99.970 Base-Backbone interact. energy: -0.321 local terms energy: -120.362194 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -32.372 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -12.473 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: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -148.170426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.170426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.170426 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -48.529 Base-Backbone interact. energy: -1.090 local terms energy: -92.982901 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -141.413005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.413005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.413005 (E_RNA) where: Base-Base interactions energy: -59.216 where: short stacking energy: -37.659 Base-Backbone interact. energy: -0.712 local terms energy: -81.485015 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: 5.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -137.055973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.055973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.055973 (E_RNA) where: Base-Base interactions energy: -66.666 where: short stacking energy: -41.610 Base-Backbone interact. energy: -0.228 local terms energy: -70.162303 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -15.760 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -511.849947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.849947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.849947 (E_RNA) where: Base-Base interactions energy: -341.449 where: short stacking energy: -145.818 Base-Backbone interact. energy: -0.319 local terms energy: -170.081964 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.092 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -493.547415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.547415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.547415 (E_RNA) where: Base-Base interactions energy: -344.016 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.761 local terms energy: -148.770397 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -41.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -454.050753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.050753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.050753 (E_RNA) where: Base-Base interactions energy: -300.699 where: short stacking energy: -134.069 Base-Backbone interact. energy: -0.086 local terms energy: -153.265290 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -42.042 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: 194 Temperature: 1.050000 Total energy: -454.060478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.060478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.060478 (E_RNA) where: Base-Base interactions energy: -314.947 where: short stacking energy: -131.138 Base-Backbone interact. energy: -0.579 local terms energy: -138.534584 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -412.934722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.934722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.934722 (E_RNA) where: Base-Base interactions energy: -280.796 where: short stacking energy: -118.325 Base-Backbone interact. energy: -0.381 local terms energy: -131.757991 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -428.816869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.816869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.816869 (E_RNA) where: Base-Base interactions energy: -292.973 where: short stacking energy: -125.449 Base-Backbone interact. energy: -0.372 local terms energy: -135.471207 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -352.833266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.833266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.833266 (E_RNA) where: Base-Base interactions energy: -223.466 where: short stacking energy: -88.269 Base-Backbone interact. energy: -1.003 local terms energy: -128.364023 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -148.011589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.011589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.011589 (E_RNA) where: Base-Base interactions energy: -52.281 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.259 local terms energy: -95.471686 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: 5.015 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: 194 Temperature: 1.300000 Total energy: -151.648640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.648640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.648640 (E_RNA) where: Base-Base interactions energy: -59.299 where: short stacking energy: -39.311 Base-Backbone interact. energy: 3.160 local terms energy: -95.509412 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -128.357577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.357577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.357577 (E_RNA) where: Base-Base interactions energy: -41.722 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.098 local terms energy: -86.537218 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -1.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -514.498622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.498622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.498622 (E_RNA) where: Base-Base interactions energy: -350.656 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.058 local terms energy: -163.784732 where: bonds (distance) C4'-P energy: -32.627 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -43.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -494.082477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.082477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.082477 (E_RNA) where: Base-Base interactions energy: -336.840 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.341 local terms energy: -156.901417 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -47.888 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: 195 Temperature: 1.000000 Total energy: -447.880960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.880960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.880960 (E_RNA) where: Base-Base interactions energy: -307.684 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.314 local terms energy: -139.883457 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -31.862 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -36.324 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: 195 Temperature: 1.050000 Total energy: -455.312984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.312984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.312984 (E_RNA) where: Base-Base interactions energy: -311.303 where: short stacking energy: -130.408 Base-Backbone interact. energy: -0.425 local terms energy: -143.584922 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -435.240144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.240144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.240144 (E_RNA) where: Base-Base interactions energy: -294.378 where: short stacking energy: -131.833 Base-Backbone interact. energy: -0.260 local terms energy: -140.602286 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -421.444269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.444269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.444269 (E_RNA) where: Base-Base interactions energy: -271.014 where: short stacking energy: -121.725 Base-Backbone interact. energy: -0.006 local terms energy: -150.424415 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -394.884970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.884970 (E_RNA) where: Base-Base interactions energy: -255.055 where: short stacking energy: -109.020 Base-Backbone interact. energy: 0.798 local terms energy: -140.627665 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -153.133307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.133307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.133307 (E_RNA) where: Base-Base interactions energy: -54.310 where: short stacking energy: -42.195 Base-Backbone interact. energy: -0.548 local terms energy: -98.275185 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -153.656023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.656023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.656023 (E_RNA) where: Base-Base interactions energy: -49.668 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.516 local terms energy: -103.472551 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -2.295 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: 195 Temperature: 1.350000 Total energy: -132.360342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.360342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.360342 (E_RNA) where: Base-Base interactions energy: -46.597 where: short stacking energy: -39.766 Base-Backbone interact. energy: -1.037 local terms energy: -84.726397 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -1.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -504.527041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.527041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.527041 (E_RNA) where: Base-Base interactions energy: -338.346 where: short stacking energy: -142.949 Base-Backbone interact. energy: -0.846 local terms energy: -165.334651 where: bonds (distance) C4'-P energy: -32.339 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -491.309924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.309924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309924 (E_RNA) where: Base-Base interactions energy: -335.741 where: short stacking energy: -141.865 Base-Backbone interact. energy: -0.103 local terms energy: -155.465625 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -41.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -463.931658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.931658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.931658 (E_RNA) where: Base-Base interactions energy: -321.806 where: short stacking energy: -129.955 Base-Backbone interact. energy: 0.411 local terms energy: -142.536669 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -441.370265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.370265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.370265 (E_RNA) where: Base-Base interactions energy: -305.209 where: short stacking energy: -133.491 Base-Backbone interact. energy: 0.076 local terms energy: -136.237250 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -437.469489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.469489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.469489 (E_RNA) where: Base-Base interactions energy: -295.587 where: short stacking energy: -133.764 Base-Backbone interact. energy: -0.154 local terms energy: -141.728290 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -415.320616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.320616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.320616 (E_RNA) where: Base-Base interactions energy: -272.905 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.641 local terms energy: -141.774838 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -407.445424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.445424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.445424 (E_RNA) where: Base-Base interactions energy: -270.537 where: short stacking energy: -127.239 Base-Backbone interact. energy: -0.073 local terms energy: -136.835587 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -158.110139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.110139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.110139 (E_RNA) where: Base-Base interactions energy: -61.166 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.269 local terms energy: -96.675409 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -11.027 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: 196 Temperature: 1.300000 Total energy: -155.376719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.376719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.376719 (E_RNA) where: Base-Base interactions energy: -71.422 where: short stacking energy: -53.660 Base-Backbone interact. energy: 3.983 local terms energy: -87.937943 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -4.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -127.418836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.418836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.418836 (E_RNA) where: Base-Base interactions energy: -45.841 where: short stacking energy: -33.643 Base-Backbone interact. energy: -0.751 local terms energy: -80.826661 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: 3.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -501.966596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.966596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.966596 (E_RNA) where: Base-Base interactions energy: -344.799 where: short stacking energy: -157.144 Base-Backbone interact. energy: -0.159 local terms energy: -157.008410 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -47.186 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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -482.437927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.437927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.437927 (E_RNA) where: Base-Base interactions energy: -320.215 where: short stacking energy: -139.042 Base-Backbone interact. energy: -0.458 local terms energy: -161.764573 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -31.392 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -43.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -474.190086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.190086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.190086 (E_RNA) where: Base-Base interactions energy: -322.939 where: short stacking energy: -137.501 Base-Backbone interact. energy: -0.323 local terms energy: -150.927959 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -33.178 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -445.455012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.455012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.455012 (E_RNA) where: Base-Base interactions energy: -301.207 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.293 local terms energy: -143.954097 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -39.821 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -439.588484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.588484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.588484 (E_RNA) where: Base-Base interactions energy: -306.227 where: short stacking energy: -140.469 Base-Backbone interact. energy: -0.016 local terms energy: -133.344944 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -41.287 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -410.351242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.351242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.351242 (E_RNA) where: Base-Base interactions energy: -273.699 where: short stacking energy: -125.298 Base-Backbone interact. energy: 0.898 local terms energy: -137.549768 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -392.912286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.912286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.912286 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.266 local terms energy: -131.078836 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -30.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -152.255179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.255179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.255179 (E_RNA) where: Base-Base interactions energy: -51.182 where: short stacking energy: -50.109 Base-Backbone interact. energy: -0.564 local terms energy: -100.508888 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -153.048543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.048543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.048543 (E_RNA) where: Base-Base interactions energy: -67.267 where: short stacking energy: -58.144 Base-Backbone interact. energy: -0.524 local terms energy: -85.256896 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -128.083347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.083347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.083347 (E_RNA) where: Base-Base interactions energy: -37.341 where: short stacking energy: -28.542 Base-Backbone interact. energy: 0.158 local terms energy: -90.900423 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -30.479 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -501.154958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.154958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154958 (E_RNA) where: Base-Base interactions energy: -343.037 where: short stacking energy: -140.861 Base-Backbone interact. energy: -0.318 local terms energy: -157.799484 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -31.652 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -491.409459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.409459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.409459 (E_RNA) where: Base-Base interactions energy: -328.054 where: short stacking energy: -139.693 Base-Backbone interact. energy: -0.152 local terms energy: -163.203690 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -470.791370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.791370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.791370 (E_RNA) where: Base-Base interactions energy: -326.077 where: short stacking energy: -143.255 Base-Backbone interact. energy: 0.510 local terms energy: -145.224813 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -443.461946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.461946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.461946 (E_RNA) where: Base-Base interactions energy: -308.567 where: short stacking energy: -124.159 Base-Backbone interact. energy: -0.399 local terms energy: -134.495911 where: bonds (distance) C4'-P energy: -33.760 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -408.924089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.924089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.924089 (E_RNA) where: Base-Base interactions energy: -286.573 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.829 local terms energy: -121.522569 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -411.018255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.018255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.018255 (E_RNA) where: Base-Base interactions energy: -265.126 where: short stacking energy: -120.572 Base-Backbone interact. energy: -0.131 local terms energy: -145.760738 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -379.134073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.134073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.134073 (E_RNA) where: Base-Base interactions energy: -245.223 where: short stacking energy: -110.864 Base-Backbone interact. energy: 0.061 local terms energy: -133.971919 where: bonds (distance) C4'-P energy: -32.806 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -30.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -163.950421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.950421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.950421 (E_RNA) where: Base-Base interactions energy: -64.511 where: short stacking energy: -48.812 Base-Backbone interact. energy: -0.304 local terms energy: -99.134841 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -162.254722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.254722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.254722 (E_RNA) where: Base-Base interactions energy: -66.628 where: short stacking energy: -51.932 Base-Backbone interact. energy: 5.753 local terms energy: -101.379416 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -8.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -128.512726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.512726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.512726 (E_RNA) where: Base-Base interactions energy: -52.201 where: short stacking energy: -43.431 Base-Backbone interact. energy: -1.800 local terms energy: -74.511180 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: 4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -510.517991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.517991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.517991 (E_RNA) where: Base-Base interactions energy: -353.394 where: short stacking energy: -152.077 Base-Backbone interact. energy: 0.608 local terms energy: -157.731655 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -45.584 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: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -491.657384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.657384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657384 (E_RNA) where: Base-Base interactions energy: -335.505 where: short stacking energy: -143.337 Base-Backbone interact. energy: -0.431 local terms energy: -155.722001 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -45.842 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: 199 Temperature: 1.000000 Total energy: -471.347772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.347772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.347772 (E_RNA) where: Base-Base interactions energy: -322.553 where: short stacking energy: -129.795 Base-Backbone interact. energy: -0.736 local terms energy: -148.058324 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -447.389153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.389153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.389153 (E_RNA) where: Base-Base interactions energy: -302.988 where: short stacking energy: -132.522 Base-Backbone interact. energy: -1.320 local terms energy: -143.081593 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -41.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -421.681069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.681069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.681069 (E_RNA) where: Base-Base interactions energy: -273.874 where: short stacking energy: -126.597 Base-Backbone interact. energy: -0.240 local terms energy: -147.567860 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -441.657053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.657053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.657053 (E_RNA) where: Base-Base interactions energy: -297.844 where: short stacking energy: -129.568 Base-Backbone interact. energy: -1.442 local terms energy: -142.371245 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -35.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -382.969909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.969909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.969909 (E_RNA) where: Base-Base interactions energy: -251.242 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.117 local terms energy: -131.610980 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -29.108 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: 199 Temperature: 1.250000 Total energy: -145.869738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.869738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.869738 (E_RNA) where: Base-Base interactions energy: -44.142 where: short stacking energy: -33.685 Base-Backbone interact. energy: -0.533 local terms energy: -101.195355 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -155.441611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.441611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.441611 (E_RNA) where: Base-Base interactions energy: -58.784 where: short stacking energy: -44.793 Base-Backbone interact. energy: -0.224 local terms energy: -96.433373 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -137.166956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.166956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.166956 (E_RNA) where: Base-Base interactions energy: -37.502 where: short stacking energy: -38.102 Base-Backbone interact. energy: -0.417 local terms energy: -99.247667 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -3.659 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: 5 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -493.479976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.479976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.479976 (E_RNA) where: Base-Base interactions energy: -337.117 where: short stacking energy: -151.356 Base-Backbone interact. energy: -0.218 local terms energy: -156.145597 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -500.832919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.832919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.832919 (E_RNA) where: Base-Base interactions energy: -343.060 where: short stacking energy: -136.080 Base-Backbone interact. energy: -0.127 local terms energy: -157.645878 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -45.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -487.680755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.680755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.680755 (E_RNA) where: Base-Base interactions energy: -335.939 where: short stacking energy: -142.067 Base-Backbone interact. energy: -0.890 local terms energy: -150.851280 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -449.434772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.434772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.434772 (E_RNA) where: Base-Base interactions energy: -299.910 where: short stacking energy: -130.932 Base-Backbone interact. energy: -0.202 local terms energy: -149.323302 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -41.840 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: 200 Temperature: 1.100000 Total energy: -434.023278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.023278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.023278 (E_RNA) where: Base-Base interactions energy: -289.904 where: short stacking energy: -121.530 Base-Backbone interact. energy: -0.495 local terms energy: -143.623638 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -30.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -422.189858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.189858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.189858 (E_RNA) where: Base-Base interactions energy: -277.708 where: short stacking energy: -127.282 Base-Backbone interact. energy: 0.064 local terms energy: -144.545660 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -42.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -425.020959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.020959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.020959 (E_RNA) where: Base-Base interactions energy: -280.171 where: short stacking energy: -111.008 Base-Backbone interact. energy: -0.367 local terms energy: -144.483614 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -33.793 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: 10 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -182.767021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.767021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.767021 (E_RNA) where: Base-Base interactions energy: -77.491 where: short stacking energy: -57.208 Base-Backbone interact. energy: -0.818 local terms energy: -104.457541 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -11.746 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -147.686838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.686838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.686838 (E_RNA) where: Base-Base interactions energy: -59.497 where: short stacking energy: -54.944 Base-Backbone interact. energy: -0.820 local terms energy: -87.370214 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -13.444 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: 10, replica: 3 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -138.103114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.103114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.103114 (E_RNA) where: Base-Base interactions energy: -46.683 where: short stacking energy: -38.945 Base-Backbone interact. energy: 0.960 local terms energy: -92.379619 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -4.839 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: 5 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -498.430750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.430750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.430750 (E_RNA) where: Base-Base interactions energy: -336.726 where: short stacking energy: -142.816 Base-Backbone interact. energy: -0.130 local terms energy: -161.574558 where: bonds (distance) C4'-P energy: -32.856 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -493.289088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.289088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.289088 (E_RNA) where: Base-Base interactions energy: -345.180 where: short stacking energy: -137.113 Base-Backbone interact. energy: -0.290 local terms energy: -147.818819 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -485.694817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.694817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.694817 (E_RNA) where: Base-Base interactions energy: -331.908 where: short stacking energy: -132.083 Base-Backbone interact. energy: -0.195 local terms energy: -153.592686 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -434.500640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.500640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.500640 (E_RNA) where: Base-Base interactions energy: -294.995 where: short stacking energy: -131.286 Base-Backbone interact. energy: -0.168 local terms energy: -139.337942 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -433.965584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.965584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.965584 (E_RNA) where: Base-Base interactions energy: -298.397 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.229 local terms energy: -135.339550 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -407.972673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.972673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.972673 (E_RNA) where: Base-Base interactions energy: -272.817 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.254 local terms energy: -134.901515 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -36.942 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: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -391.174261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.174261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.174261 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -121.813 Base-Backbone interact. energy: -0.333 local terms energy: -129.294657 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -41.905 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: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -155.510544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.510544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.510544 (E_RNA) where: Base-Base interactions energy: -49.388 where: short stacking energy: -46.255 Base-Backbone interact. energy: -0.242 local terms energy: -105.880821 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -150.050771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.050771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.050771 (E_RNA) where: Base-Base interactions energy: -74.931 where: short stacking energy: -41.660 Base-Backbone interact. energy: -0.719 local terms energy: -74.401149 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -12.332 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: 10, replica: 3 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -145.104912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.104912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.104912 (E_RNA) where: Base-Base interactions energy: -65.084 where: short stacking energy: -50.086 Base-Backbone interact. energy: -0.437 local terms energy: -79.583820 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -7.801 tors. eta vs tors. theta energy: -3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -500.980751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.980751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.980751 (E_RNA) where: Base-Base interactions energy: -353.961 where: short stacking energy: -153.080 Base-Backbone interact. energy: -0.215 local terms energy: -146.805275 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -491.053088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.053088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.053088 (E_RNA) where: Base-Base interactions energy: -324.762 where: short stacking energy: -136.976 Base-Backbone interact. energy: -0.017 local terms energy: -166.274122 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -443.558096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.558096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.558096 (E_RNA) where: Base-Base interactions energy: -293.509 where: short stacking energy: -131.111 Base-Backbone interact. energy: -0.721 local terms energy: -149.328206 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -479.101766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.101766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.101766 (E_RNA) where: Base-Base interactions energy: -330.346 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.118 local terms energy: -148.637754 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -41.015 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: 202 Temperature: 1.100000 Total energy: -408.342114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.342114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.342114 (E_RNA) where: Base-Base interactions energy: -261.459 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.400 local terms energy: -146.483111 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -436.696089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.696089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.696089 (E_RNA) where: Base-Base interactions energy: -289.130 where: short stacking energy: -119.013 Base-Backbone interact. energy: 2.204 local terms energy: -149.770608 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -36.332 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: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -391.636145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.636145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.636145 (E_RNA) where: Base-Base interactions energy: -263.040 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.478 local terms energy: -128.118157 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -147.708153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.708153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.708153 (E_RNA) where: Base-Base interactions energy: -43.543 where: short stacking energy: -42.466 Base-Backbone interact. energy: -0.295 local terms energy: -103.870229 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -5.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -156.221561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.221561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.221561 (E_RNA) where: Base-Base interactions energy: -60.875 where: short stacking energy: -45.327 Base-Backbone interact. energy: -0.307 local terms energy: -95.038951 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -133.277910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.277910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.277910 (E_RNA) where: Base-Base interactions energy: -53.564 where: short stacking energy: -37.668 Base-Backbone interact. energy: -0.739 local terms energy: -78.974639 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -503.346899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.346899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.346899 (E_RNA) where: Base-Base interactions energy: -344.789 where: short stacking energy: -151.947 Base-Backbone interact. energy: -0.184 local terms energy: -158.373841 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -43.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -482.293580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.293580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.293580 (E_RNA) where: Base-Base interactions energy: -335.802 where: short stacking energy: -137.700 Base-Backbone interact. energy: -0.467 local terms energy: -146.024491 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -458.992809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.992809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.992809 (E_RNA) where: Base-Base interactions energy: -298.463 where: short stacking energy: -138.976 Base-Backbone interact. energy: 1.395 local terms energy: -161.924543 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -446.326053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.326053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.326053 (E_RNA) where: Base-Base interactions energy: -318.989 where: short stacking energy: -132.585 Base-Backbone interact. energy: 0.441 local terms energy: -127.778603 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -37.700 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -426.624711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.624711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.624711 (E_RNA) where: Base-Base interactions energy: -286.354 where: short stacking energy: -127.848 Base-Backbone interact. energy: -0.172 local terms energy: -140.099050 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -429.436436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.436436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.436436 (E_RNA) where: Base-Base interactions energy: -297.506 where: short stacking energy: -133.910 Base-Backbone interact. energy: -1.017 local terms energy: -130.913826 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -37.882 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -394.653346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.653346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.653346 (E_RNA) where: Base-Base interactions energy: -268.935 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.076 local terms energy: -125.641774 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -32.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -161.323811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.323811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.323811 (E_RNA) where: Base-Base interactions energy: -52.255 where: short stacking energy: -50.954 Base-Backbone interact. energy: -0.145 local terms energy: -108.923861 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -12.121 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: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -151.489756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.489756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.489756 (E_RNA) where: Base-Base interactions energy: -61.933 where: short stacking energy: -61.648 Base-Backbone interact. energy: -0.138 local terms energy: -89.419336 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -2.924 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: 3 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -130.839868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.839868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.839868 (E_RNA) where: Base-Base interactions energy: -52.298 where: short stacking energy: -23.603 Base-Backbone interact. energy: 0.569 local terms energy: -79.111421 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: 2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -488.928988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.928988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.928988 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -142.254 Base-Backbone interact. energy: -0.894 local terms energy: -159.241339 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -40.789 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: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -486.521174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.521174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.521174 (E_RNA) where: Base-Base interactions energy: -334.395 where: short stacking energy: -144.097 Base-Backbone interact. energy: -0.136 local terms energy: -151.990412 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -476.058051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.058051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.058051 (E_RNA) where: Base-Base interactions energy: -338.364 where: short stacking energy: -148.482 Base-Backbone interact. energy: -0.623 local terms energy: -137.071830 where: bonds (distance) C4'-P energy: -19.893 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -41.970 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: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -431.983197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.983197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.983197 (E_RNA) where: Base-Base interactions energy: -294.720 where: short stacking energy: -134.859 Base-Backbone interact. energy: 0.133 local terms energy: -137.396062 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -38.344 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -445.539322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.539322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.539322 (E_RNA) where: Base-Base interactions energy: -287.654 where: short stacking energy: -126.353 Base-Backbone interact. energy: -0.163 local terms energy: -157.722269 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -435.926864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.926864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.926864 (E_RNA) where: Base-Base interactions energy: -272.066 where: short stacking energy: -122.423 Base-Backbone interact. energy: 0.314 local terms energy: -164.174722 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -390.100027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.100027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.100027 (E_RNA) where: Base-Base interactions energy: -262.253 where: short stacking energy: -115.102 Base-Backbone interact. energy: -0.394 local terms energy: -127.453038 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -29.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -155.475302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.475302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.475302 (E_RNA) where: Base-Base interactions energy: -52.974 where: short stacking energy: -45.115 Base-Backbone interact. energy: -0.185 local terms energy: -102.316411 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -144.453900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.453900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.453900 (E_RNA) where: Base-Base interactions energy: -46.880 where: short stacking energy: -38.368 Base-Backbone interact. energy: -3.138 local terms energy: -94.435682 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: 2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -135.965493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.965493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.965493 (E_RNA) where: Base-Base interactions energy: -38.780 where: short stacking energy: -32.032 Base-Backbone interact. energy: 2.279 local terms energy: -99.464179 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -498.417717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.417717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.417717 (E_RNA) where: Base-Base interactions energy: -340.850 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.116 local terms energy: -157.452272 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -44.044 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: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -489.177155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.177155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.177155 (E_RNA) where: Base-Base interactions energy: -330.333 where: short stacking energy: -139.399 Base-Backbone interact. energy: -0.311 local terms energy: -158.533467 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -44.158 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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -466.542224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.542224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.542224 (E_RNA) where: Base-Base interactions energy: -320.105 where: short stacking energy: -132.271 Base-Backbone interact. energy: 1.151 local terms energy: -147.588129 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -34.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -446.281347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.281347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.281347 (E_RNA) where: Base-Base interactions energy: -311.298 where: short stacking energy: -138.710 Base-Backbone interact. energy: -0.353 local terms energy: -134.630213 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -38.899 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: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -429.377845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.377845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.377845 (E_RNA) where: Base-Base interactions energy: -291.628 where: short stacking energy: -130.320 Base-Backbone interact. energy: -0.455 local terms energy: -137.294447 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -37.551 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: 9 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -410.424778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.424778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.424778 (E_RNA) where: Base-Base interactions energy: -268.260 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.130 local terms energy: -142.034412 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -413.026972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.026972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.026972 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -125.577 Base-Backbone interact. energy: -0.695 local terms energy: -143.507431 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -160.819164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.819164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.819164 (E_RNA) where: Base-Base interactions energy: -71.704 where: short stacking energy: -56.960 Base-Backbone interact. energy: 1.187 local terms energy: -90.302387 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -161.500383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.500383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.500383 (E_RNA) where: Base-Base interactions energy: -68.928 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.320 local terms energy: -92.252456 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -3.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -139.216075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.216075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.216075 (E_RNA) where: Base-Base interactions energy: -54.405 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.570 local terms energy: -84.241144 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: 6.686 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: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -503.881609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.881609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.881609 (E_RNA) where: Base-Base interactions energy: -347.252 where: short stacking energy: -144.213 Base-Backbone interact. energy: -0.033 local terms energy: -156.596536 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -35.683 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -493.342462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.342462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.342462 (E_RNA) where: Base-Base interactions energy: -337.486 where: short stacking energy: -142.575 Base-Backbone interact. energy: -0.161 local terms energy: -155.695072 where: bonds (distance) C4'-P energy: -31.017 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -487.256173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.256173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.256173 (E_RNA) where: Base-Base interactions energy: -332.183 where: short stacking energy: -142.768 Base-Backbone interact. energy: -0.231 local terms energy: -154.842312 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -445.306163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.306163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.306163 (E_RNA) where: Base-Base interactions energy: -303.757 where: short stacking energy: -131.735 Base-Backbone interact. energy: -0.756 local terms energy: -140.792825 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -438.655850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.655850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.655850 (E_RNA) where: Base-Base interactions energy: -296.266 where: short stacking energy: -122.259 Base-Backbone interact. energy: 0.098 local terms energy: -142.488704 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -422.579843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.579843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.579843 (E_RNA) where: Base-Base interactions energy: -277.220 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.345 local terms energy: -145.015076 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -409.134830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.134830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.134830 (E_RNA) where: Base-Base interactions energy: -283.824 where: short stacking energy: -115.821 Base-Backbone interact. energy: -1.612 local terms energy: -123.699714 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -146.115778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.115778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.115778 (E_RNA) where: Base-Base interactions energy: -35.703 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.001 local terms energy: -110.412445 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: 2.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -157.564654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.564654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.564654 (E_RNA) where: Base-Base interactions energy: -84.232 where: short stacking energy: -53.654 Base-Backbone interact. energy: -0.566 local terms energy: -72.766833 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -130.883281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.883281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.883281 (E_RNA) where: Base-Base interactions energy: -67.454 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.047 local terms energy: -63.381804 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: 3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -505.271129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.271129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.271129 (E_RNA) where: Base-Base interactions energy: -337.154 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.290 local terms energy: -167.826293 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -25.867 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -487.335785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.335785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.335785 (E_RNA) where: Base-Base interactions energy: -336.632 where: short stacking energy: -140.339 Base-Backbone interact. energy: 2.532 local terms energy: -153.236276 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -38.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -482.076679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.076679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.076679 (E_RNA) where: Base-Base interactions energy: -339.356 where: short stacking energy: -139.500 Base-Backbone interact. energy: -0.688 local terms energy: -142.032946 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -438.505712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.505712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.505712 (E_RNA) where: Base-Base interactions energy: -296.209 where: short stacking energy: -133.480 Base-Backbone interact. energy: 0.470 local terms energy: -142.765971 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -39.076 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -438.264093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.264093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.264093 (E_RNA) where: Base-Base interactions energy: -292.730 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.574 local terms energy: -144.960057 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -436.139748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.139748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.139748 (E_RNA) where: Base-Base interactions energy: -294.625 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.643 local terms energy: -140.871851 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -37.530 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: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -401.359073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.359073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.359073 (E_RNA) where: Base-Base interactions energy: -265.359 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.646 local terms energy: -135.353756 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -32.606 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: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -150.568659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.568659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.568659 (E_RNA) where: Base-Base interactions energy: -64.262 where: short stacking energy: -46.903 Base-Backbone interact. energy: -0.769 local terms energy: -85.537658 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -4.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -143.593822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.593822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.593822 (E_RNA) where: Base-Base interactions energy: -58.619 where: short stacking energy: -30.422 Base-Backbone interact. energy: -0.955 local terms energy: -84.020070 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -14.926 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -155.331633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.331633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.331633 (E_RNA) where: Base-Base interactions energy: -52.402 where: short stacking energy: -36.200 Base-Backbone interact. energy: -0.686 local terms energy: -102.243282 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -1.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -500.491781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.491781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491781 (E_RNA) where: Base-Base interactions energy: -343.270 where: short stacking energy: -140.942 Base-Backbone interact. energy: -1.193 local terms energy: -156.028492 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -479.066414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.066414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.066414 (E_RNA) where: Base-Base interactions energy: -317.051 where: short stacking energy: -126.434 Base-Backbone interact. energy: 0.860 local terms energy: -162.875599 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -33.898 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -41.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -483.108262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.108262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.108262 (E_RNA) where: Base-Base interactions energy: -322.384 where: short stacking energy: -138.609 Base-Backbone interact. energy: 0.131 local terms energy: -160.854650 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -44.794 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: 208 Temperature: 1.050000 Total energy: -452.299833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.299833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.299833 (E_RNA) where: Base-Base interactions energy: -310.860 where: short stacking energy: -128.025 Base-Backbone interact. energy: -0.312 local terms energy: -141.127663 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -431.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.552023 (E_RNA) where: Base-Base interactions energy: -280.038 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.179 local terms energy: -151.334683 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -41.029 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: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -400.506256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.506256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.506256 (E_RNA) where: Base-Base interactions energy: -263.485 where: short stacking energy: -122.795 Base-Backbone interact. energy: -0.106 local terms energy: -136.914695 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -405.625847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.625847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.625847 (E_RNA) where: Base-Base interactions energy: -273.013 where: short stacking energy: -112.647 Base-Backbone interact. energy: 0.513 local terms energy: -133.126231 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -144.521466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.521466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.521466 (E_RNA) where: Base-Base interactions energy: -61.290 where: short stacking energy: -53.826 Base-Backbone interact. energy: 1.534 local terms energy: -84.765741 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -131.962794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.962794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.962794 (E_RNA) where: Base-Base interactions energy: -46.210 where: short stacking energy: -31.941 Base-Backbone interact. energy: -0.437 local terms energy: -85.316207 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: 8.690 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: 3 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -133.032017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.032017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.032017 (E_RNA) where: Base-Base interactions energy: -46.741 where: short stacking energy: -35.957 Base-Backbone interact. energy: -1.185 local terms energy: -85.106341 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: 6.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -508.095488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.095488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.095488 (E_RNA) where: Base-Base interactions energy: -343.037 where: short stacking energy: -152.082 Base-Backbone interact. energy: -1.130 local terms energy: -163.928517 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -34.655 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -489.216853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.216853 (E_RNA) where: Base-Base interactions energy: -327.930 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.902 local terms energy: -160.384988 where: bonds (distance) C4'-P energy: -26.982 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -475.887403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.887403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.887403 (E_RNA) where: Base-Base interactions energy: -315.132 where: short stacking energy: -136.221 Base-Backbone interact. energy: -0.066 local terms energy: -160.689248 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -41.991 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: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -442.464380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.464380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.464380 (E_RNA) where: Base-Base interactions energy: -298.751 where: short stacking energy: -133.075 Base-Backbone interact. energy: -0.219 local terms energy: -143.494226 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -436.530379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.530379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.530379 (E_RNA) where: Base-Base interactions energy: -294.541 where: short stacking energy: -126.821 Base-Backbone interact. energy: -0.111 local terms energy: -141.877890 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -44.072 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: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -416.667208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.667208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.667208 (E_RNA) where: Base-Base interactions energy: -281.775 where: short stacking energy: -123.859 Base-Backbone interact. energy: -0.765 local terms energy: -134.127701 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -38.437 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: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -398.992485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.992485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.992485 (E_RNA) where: Base-Base interactions energy: -268.623 where: short stacking energy: -115.283 Base-Backbone interact. energy: -0.599 local terms energy: -129.770400 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -153.120309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.120309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.120309 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -47.370 Base-Backbone interact. energy: -0.111 local terms energy: -90.562946 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -0.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -199.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.151085 (E_RNA) where: Base-Base interactions energy: -106.457 where: short stacking energy: -49.037 Base-Backbone interact. energy: -0.204 local terms energy: -92.490271 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -134.083078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.083078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.083078 (E_RNA) where: Base-Base interactions energy: -60.459 where: short stacking energy: -46.427 Base-Backbone interact. energy: -0.375 local terms energy: -73.249017 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: 2.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -501.446263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.446263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.446263 (E_RNA) where: Base-Base interactions energy: -334.624 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.229 local terms energy: -166.594002 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -34.939 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -47.065 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: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -490.602772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.602772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.602772 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -146.452 Base-Backbone interact. energy: -0.463 local terms energy: -152.813970 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -46.114 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: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -443.066935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.066935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.066935 (E_RNA) where: Base-Base interactions energy: -299.881 where: short stacking energy: -135.786 Base-Backbone interact. energy: -0.168 local terms energy: -143.017228 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -470.404067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.404067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.404067 (E_RNA) where: Base-Base interactions energy: -334.826 where: short stacking energy: -139.995 Base-Backbone interact. energy: -0.716 local terms energy: -134.861695 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -32.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -441.994933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.994933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.994933 (E_RNA) where: Base-Base interactions energy: -307.388 where: short stacking energy: -125.172 Base-Backbone interact. energy: 0.670 local terms energy: -135.276737 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -403.623872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.623872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.623872 (E_RNA) where: Base-Base interactions energy: -257.636 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.071 local terms energy: -145.916550 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -393.402050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.402050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.402050 (E_RNA) where: Base-Base interactions energy: -257.400 where: short stacking energy: -113.681 Base-Backbone interact. energy: -0.321 local terms energy: -135.681497 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -177.915876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.915876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.915876 (E_RNA) where: Base-Base interactions energy: -84.781 where: short stacking energy: -55.715 Base-Backbone interact. energy: 0.110 local terms energy: -93.245824 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -9.546 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: 210 Temperature: 1.300000 Total energy: -160.213520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.213520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.213520 (E_RNA) where: Base-Base interactions energy: -71.768 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.829 local terms energy: -87.616257 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -0.131 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: 210 Temperature: 1.350000 Total energy: -140.378341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.378341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.378341 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -35.255 Base-Backbone interact. energy: -0.686 local terms energy: -91.888285 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -498.714683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714683 (E_RNA) where: Base-Base interactions energy: -335.400 where: short stacking energy: -142.525 Base-Backbone interact. energy: -1.140 local terms energy: -162.174432 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -452.136222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.136222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.136222 (E_RNA) where: Base-Base interactions energy: -304.058 where: short stacking energy: -133.925 Base-Backbone interact. energy: -0.469 local terms energy: -147.609301 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -493.389400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.389400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.389400 (E_RNA) where: Base-Base interactions energy: -348.311 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.983 local terms energy: -144.094844 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -45.836 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: 6 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -466.770932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.770932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.770932 (E_RNA) where: Base-Base interactions energy: -308.416 where: short stacking energy: -127.131 Base-Backbone interact. energy: -0.945 local terms energy: -157.409974 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -40.994 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -435.860438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.860438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.860438 (E_RNA) where: Base-Base interactions energy: -291.393 where: short stacking energy: -126.990 Base-Backbone interact. energy: -0.052 local terms energy: -144.415689 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -399.459815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.459815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.459815 (E_RNA) where: Base-Base interactions energy: -272.783 where: short stacking energy: -117.237 Base-Backbone interact. energy: -0.275 local terms energy: -126.401502 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -18.469 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: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -389.261405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.261405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.261405 (E_RNA) where: Base-Base interactions energy: -261.201 where: short stacking energy: -110.919 Base-Backbone interact. energy: -0.475 local terms energy: -127.585401 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -36.225 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -160.206541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.206541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.206541 (E_RNA) where: Base-Base interactions energy: -48.962 where: short stacking energy: -45.600 Base-Backbone interact. energy: -1.223 local terms energy: -110.021480 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -8.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -152.744674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.744674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.744674 (E_RNA) where: Base-Base interactions energy: -54.950 where: short stacking energy: -54.421 Base-Backbone interact. energy: -0.462 local terms energy: -97.332149 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -10.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -142.891078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.891078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.891078 (E_RNA) where: Base-Base interactions energy: -54.672 where: short stacking energy: -47.780 Base-Backbone interact. energy: 0.820 local terms energy: -89.038943 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -6.233 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: 212 Temperature: 0.900000 Total energy: -487.509480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.509480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.509480 (E_RNA) where: Base-Base interactions energy: -328.611 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.132 local terms energy: -158.766539 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -466.306212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.306212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.306212 (E_RNA) where: Base-Base interactions energy: -315.454 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.221 local terms energy: -150.631203 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -501.209303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.209303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.209303 (E_RNA) where: Base-Base interactions energy: -335.810 where: short stacking energy: -142.550 Base-Backbone interact. energy: -1.429 local terms energy: -163.969966 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -473.803881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.803881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.803881 (E_RNA) where: Base-Base interactions energy: -327.066 where: short stacking energy: -137.789 Base-Backbone interact. energy: -0.823 local terms energy: -145.915150 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -45.770 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: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -438.351640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.351640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.351640 (E_RNA) where: Base-Base interactions energy: -296.499 where: short stacking energy: -116.949 Base-Backbone interact. energy: 0.064 local terms energy: -141.916674 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -402.674675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.674675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.674675 (E_RNA) where: Base-Base interactions energy: -267.730 where: short stacking energy: -116.810 Base-Backbone interact. energy: -0.049 local terms energy: -134.895003 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -38.942 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: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -400.991186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.991186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.991186 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -120.062 Base-Backbone interact. energy: -0.290 local terms energy: -141.621535 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -149.755147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.755147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.755147 (E_RNA) where: Base-Base interactions energy: -60.188 where: short stacking energy: -50.741 Base-Backbone interact. energy: -0.208 local terms energy: -89.359891 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -143.716983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.716983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.716983 (E_RNA) where: Base-Base interactions energy: -65.005 where: short stacking energy: -45.552 Base-Backbone interact. energy: -0.285 local terms energy: -78.427389 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -3.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -149.051991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.051991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.051991 (E_RNA) where: Base-Base interactions energy: -53.723 where: short stacking energy: -53.826 Base-Backbone interact. energy: 1.526 local terms energy: -96.854184 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -16.610 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: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -499.984345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.984345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.984345 (E_RNA) where: Base-Base interactions energy: -331.372 where: short stacking energy: -136.226 Base-Backbone interact. energy: -0.357 local terms energy: -168.255656 where: bonds (distance) C4'-P energy: -37.281 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -41.885 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: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -482.474676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.474676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.474676 (E_RNA) where: Base-Base interactions energy: -328.392 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.351 local terms energy: -153.731993 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -41.420 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -457.544906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.544906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.544906 (E_RNA) where: Base-Base interactions energy: -316.432 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.330 local terms energy: -140.783231 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -32.836 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: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -468.714707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.714707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.714707 (E_RNA) where: Base-Base interactions energy: -315.604 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.090 local terms energy: -153.020680 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -44.337 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: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -408.126444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.126444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.126444 (E_RNA) where: Base-Base interactions energy: -260.560 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.575 local terms energy: -146.991386 where: bonds (distance) C4'-P energy: -32.904 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -406.361316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.361316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.361316 (E_RNA) where: Base-Base interactions energy: -274.853 where: short stacking energy: -126.341 Base-Backbone interact. energy: -0.718 local terms energy: -130.790204 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -403.244909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.244909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.244909 (E_RNA) where: Base-Base interactions energy: -253.468 where: short stacking energy: -114.501 Base-Backbone interact. energy: -0.224 local terms energy: -149.552088 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -158.043021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.043021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.043021 (E_RNA) where: Base-Base interactions energy: -69.869 where: short stacking energy: -57.195 Base-Backbone interact. energy: 0.335 local terms energy: -88.509011 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -13.155 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: 213 Temperature: 1.300000 Total energy: -147.753597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.753597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.753597 (E_RNA) where: Base-Base interactions energy: -56.351 where: short stacking energy: -56.351 Base-Backbone interact. energy: -0.629 local terms energy: -90.773720 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -0.576 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: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -134.483157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.483157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.483157 (E_RNA) where: Base-Base interactions energy: -50.808 where: short stacking energy: -35.270 Base-Backbone interact. energy: -0.785 local terms energy: -82.889946 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: 10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -505.292686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.292686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.292686 (E_RNA) where: Base-Base interactions energy: -342.901 where: short stacking energy: -149.890 Base-Backbone interact. energy: -0.176 local terms energy: -162.215600 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -44.600 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: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -495.269291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.269291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.269291 (E_RNA) where: Base-Base interactions energy: -342.179 where: short stacking energy: -142.529 Base-Backbone interact. energy: -1.017 local terms energy: -152.073115 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -39.632 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: 6 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -480.100450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.100450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.100450 (E_RNA) where: Base-Base interactions energy: -325.832 where: short stacking energy: -139.028 Base-Backbone interact. energy: -0.137 local terms energy: -154.131680 where: bonds (distance) C4'-P energy: -26.025 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.631 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -40.131 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: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -446.738042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.738042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.738042 (E_RNA) where: Base-Base interactions energy: -297.902 where: short stacking energy: -129.708 Base-Backbone interact. energy: -1.045 local terms energy: -147.790767 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -415.137252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.137252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.137252 (E_RNA) where: Base-Base interactions energy: -279.719 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.712 local terms energy: -134.705807 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -419.175038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.175038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.175038 (E_RNA) where: Base-Base interactions energy: -288.750 where: short stacking energy: -123.081 Base-Backbone interact. energy: -0.398 local terms energy: -130.027075 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -416.548440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.548440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.548440 (E_RNA) where: Base-Base interactions energy: -269.483 where: short stacking energy: -119.674 Base-Backbone interact. energy: -0.488 local terms energy: -146.577217 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -38.993 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -158.032044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.032044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.032044 (E_RNA) where: Base-Base interactions energy: -58.661 where: short stacking energy: -38.724 Base-Backbone interact. energy: -0.341 local terms energy: -99.029430 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -5.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -154.918665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.918665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.918665 (E_RNA) where: Base-Base interactions energy: -60.028 where: short stacking energy: -51.214 Base-Backbone interact. energy: 0.611 local terms energy: -95.501759 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: 0.903 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: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -143.960051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.960051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.960051 (E_RNA) where: Base-Base interactions energy: -49.903 where: short stacking energy: -49.378 Base-Backbone interact. energy: -0.577 local terms energy: -93.480766 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -6.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -490.230600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.230600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.230600 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -145.308 Base-Backbone interact. energy: -1.611 local terms energy: -147.667835 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -488.002873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.002873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.002873 (E_RNA) where: Base-Base interactions energy: -335.758 where: short stacking energy: -143.138 Base-Backbone interact. energy: 0.043 local terms energy: -152.288259 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -476.243306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.243306 (E_RNA) where: Base-Base interactions energy: -335.170 where: short stacking energy: -147.216 Base-Backbone interact. energy: -0.413 local terms energy: -140.660390 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -425.072608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.072608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.072608 (E_RNA) where: Base-Base interactions energy: -281.086 where: short stacking energy: -130.271 Base-Backbone interact. energy: -0.172 local terms energy: -143.814141 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -436.681396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.681396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.681396 (E_RNA) where: Base-Base interactions energy: -295.645 where: short stacking energy: -126.834 Base-Backbone interact. energy: -0.416 local terms energy: -140.620563 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -25.140 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -438.429533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.429533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.429533 (E_RNA) where: Base-Base interactions energy: -297.390 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.139 local terms energy: -140.900137 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -395.643140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.643140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.643140 (E_RNA) where: Base-Base interactions energy: -260.331 where: short stacking energy: -120.053 Base-Backbone interact. energy: -0.164 local terms energy: -135.148409 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -166.928011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.928011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.928011 (E_RNA) where: Base-Base interactions energy: -66.110 where: short stacking energy: -45.655 Base-Backbone interact. energy: 0.218 local terms energy: -101.036610 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -147.215010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.215010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.215010 (E_RNA) where: Base-Base interactions energy: -54.700 where: short stacking energy: -45.250 Base-Backbone interact. energy: -0.234 local terms energy: -92.280959 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -0.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -139.899600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.899600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.899600 (E_RNA) where: Base-Base interactions energy: -58.355 where: short stacking energy: -31.304 Base-Backbone interact. energy: 0.559 local terms energy: -82.102661 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: 7.877 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: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -497.558854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.558854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.558854 (E_RNA) where: Base-Base interactions energy: -338.968 where: short stacking energy: -148.307 Base-Backbone interact. energy: -0.045 local terms energy: -158.546343 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -41.551 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -490.113217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.113217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.113217 (E_RNA) where: Base-Base interactions energy: -335.035 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.205 local terms energy: -154.873339 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -455.254865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.254865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.254865 (E_RNA) where: Base-Base interactions energy: -291.648 where: short stacking energy: -135.401 Base-Backbone interact. energy: -0.125 local terms energy: -163.482336 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -471.686743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.686743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.686743 (E_RNA) where: Base-Base interactions energy: -321.919 where: short stacking energy: -130.904 Base-Backbone interact. energy: -0.205 local terms energy: -149.562647 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -41.516 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: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -435.399010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.399010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.399010 (E_RNA) where: Base-Base interactions energy: -293.233 where: short stacking energy: -115.641 Base-Backbone interact. energy: -0.121 local terms energy: -142.045204 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -19.885 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: 6, replica: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -413.169655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.169655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.169655 (E_RNA) where: Base-Base interactions energy: -275.307 where: short stacking energy: -108.292 Base-Backbone interact. energy: -0.595 local terms energy: -137.267637 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -398.926781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.926781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.926781 (E_RNA) where: Base-Base interactions energy: -260.726 where: short stacking energy: -115.406 Base-Backbone interact. energy: 0.476 local terms energy: -138.677233 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -34.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -170.673715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.673715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.673715 (E_RNA) where: Base-Base interactions energy: -62.184 where: short stacking energy: -56.026 Base-Backbone interact. energy: -0.297 local terms energy: -108.192817 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -9.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -160.832520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.832520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.832520 (E_RNA) where: Base-Base interactions energy: -67.316 where: short stacking energy: -51.392 Base-Backbone interact. energy: -1.592 local terms energy: -91.924736 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -3.758 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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -146.353007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.353007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.353007 (E_RNA) where: Base-Base interactions energy: -68.250 where: short stacking energy: -50.299 Base-Backbone interact. energy: 2.367 local terms energy: -80.470001 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -6.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -506.334711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.334711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.334711 (E_RNA) where: Base-Base interactions energy: -347.634 where: short stacking energy: -153.985 Base-Backbone interact. energy: 3.938 local terms energy: -162.638923 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -491.895867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.895867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.895867 (E_RNA) where: Base-Base interactions energy: -341.150 where: short stacking energy: -149.926 Base-Backbone interact. energy: -1.064 local terms energy: -149.681709 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -31.233 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -43.872 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: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -421.097683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.097683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.097683 (E_RNA) where: Base-Base interactions energy: -278.261 where: short stacking energy: -136.948 Base-Backbone interact. energy: 0.812 local terms energy: -143.648449 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.744 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -468.924229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.924229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.924229 (E_RNA) where: Base-Base interactions energy: -326.791 where: short stacking energy: -141.743 Base-Backbone interact. energy: -0.432 local terms energy: -141.701457 where: bonds (distance) C4'-P energy: -31.471 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -431.717713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.717713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.717713 (E_RNA) where: Base-Base interactions energy: -300.771 where: short stacking energy: -120.107 Base-Backbone interact. energy: -0.294 local terms energy: -130.653182 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -33.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -409.805815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.805815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.805815 (E_RNA) where: Base-Base interactions energy: -272.309 where: short stacking energy: -128.536 Base-Backbone interact. energy: -0.993 local terms energy: -136.503710 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -381.728616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.728616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.728616 (E_RNA) where: Base-Base interactions energy: -255.526 where: short stacking energy: -110.126 Base-Backbone interact. energy: -0.387 local terms energy: -125.815129 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -148.183426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.183426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.183426 (E_RNA) where: Base-Base interactions energy: -48.067 where: short stacking energy: -43.168 Base-Backbone interact. energy: -0.320 local terms energy: -99.797016 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -146.155133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.155133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.155133 (E_RNA) where: Base-Base interactions energy: -61.819 where: short stacking energy: -43.670 Base-Backbone interact. energy: 1.012 local terms energy: -85.347784 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -4.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -142.744342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.744342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.744342 (E_RNA) where: Base-Base interactions energy: -57.161 where: short stacking energy: -40.923 Base-Backbone interact. energy: 0.425 local terms energy: -86.008356 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: 0.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -502.456199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.456199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.456199 (E_RNA) where: Base-Base interactions energy: -339.723 where: short stacking energy: -147.560 Base-Backbone interact. energy: -1.054 local terms energy: -161.679163 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.683 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: 218 Temperature: 0.950000 Total energy: -484.583941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.583941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.583941 (E_RNA) where: Base-Base interactions energy: -325.696 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.091 local terms energy: -158.796497 where: bonds (distance) C4'-P energy: -31.876 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -40.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -479.537275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.537275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.537275 (E_RNA) where: Base-Base interactions energy: -329.778 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.391 local terms energy: -149.368119 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -432.832420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.832420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.832420 (E_RNA) where: Base-Base interactions energy: -295.124 where: short stacking energy: -130.810 Base-Backbone interact. energy: -0.459 local terms energy: -137.248685 where: bonds (distance) C4'-P energy: -32.271 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -414.196236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.196236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.196236 (E_RNA) where: Base-Base interactions energy: -266.155 where: short stacking energy: -107.538 Base-Backbone interact. energy: -1.157 local terms energy: -146.884419 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -33.131 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -409.835572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.835572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.835572 (E_RNA) where: Base-Base interactions energy: -265.959 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.395 local terms energy: -143.481754 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -31.043 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: 218 Temperature: 1.200000 Total energy: -413.048264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.048264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.048264 (E_RNA) where: Base-Base interactions energy: -279.022 where: short stacking energy: -128.478 Base-Backbone interact. energy: 0.484 local terms energy: -134.510630 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -40.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -169.108978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.108978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.108978 (E_RNA) where: Base-Base interactions energy: -87.010 where: short stacking energy: -44.411 Base-Backbone interact. energy: 1.332 local terms energy: -83.430897 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -153.910033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.910033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.910033 (E_RNA) where: Base-Base interactions energy: -58.051 where: short stacking energy: -44.891 Base-Backbone interact. energy: -1.472 local terms energy: -94.387209 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -30.690 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -149.093591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.093591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.093591 (E_RNA) where: Base-Base interactions energy: -61.857 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.483 local terms energy: -86.754397 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -504.058952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.058952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.058952 (E_RNA) where: Base-Base interactions energy: -345.373 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.194 local terms energy: -158.491986 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -485.857324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.857324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.857324 (E_RNA) where: Base-Base interactions energy: -340.015 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.229 local terms energy: -145.612989 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -465.215704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.215704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.215704 (E_RNA) where: Base-Base interactions energy: -316.006 where: short stacking energy: -135.213 Base-Backbone interact. energy: -0.597 local terms energy: -148.612846 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -451.575369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.575369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.575369 (E_RNA) where: Base-Base interactions energy: -297.222 where: short stacking energy: -135.918 Base-Backbone interact. energy: -0.667 local terms energy: -153.686299 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -44.830 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: 219 Temperature: 1.100000 Total energy: -436.811625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.811625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.811625 (E_RNA) where: Base-Base interactions energy: -298.683 where: short stacking energy: -116.989 Base-Backbone interact. energy: -1.301 local terms energy: -136.828074 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -411.950962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.950962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.950962 (E_RNA) where: Base-Base interactions energy: -268.300 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.699 local terms energy: -142.951782 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -387.029360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.029360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.029360 (E_RNA) where: Base-Base interactions energy: -257.038 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.074 local terms energy: -129.917634 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -166.468749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.468749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.468749 (E_RNA) where: Base-Base interactions energy: -68.520 where: short stacking energy: -43.492 Base-Backbone interact. energy: -0.231 local terms energy: -97.718099 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -16.699 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -128.724949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.724949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.724949 (E_RNA) where: Base-Base interactions energy: -52.597 where: short stacking energy: -41.523 Base-Backbone interact. energy: -0.386 local terms energy: -75.741917 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -149.428968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.428968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.428968 (E_RNA) where: Base-Base interactions energy: -66.111 where: short stacking energy: -40.902 Base-Backbone interact. energy: -0.696 local terms energy: -82.622595 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -11.256 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: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -506.075781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.075781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.075781 (E_RNA) where: Base-Base interactions energy: -346.291 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.123 local terms energy: -159.662233 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -494.992601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.992601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.992601 (E_RNA) where: Base-Base interactions energy: -335.787 where: short stacking energy: -138.722 Base-Backbone interact. energy: -0.088 local terms energy: -159.117628 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -41.629 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: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -465.114526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.114526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.114526 (E_RNA) where: Base-Base interactions energy: -308.711 where: short stacking energy: -136.460 Base-Backbone interact. energy: -0.747 local terms energy: -155.657091 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -446.909433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.909433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.909433 (E_RNA) where: Base-Base interactions energy: -304.395 where: short stacking energy: -126.412 Base-Backbone interact. energy: 0.109 local terms energy: -142.622892 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -39.723 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: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -443.229951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.229951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.229951 (E_RNA) where: Base-Base interactions energy: -301.147 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.182 local terms energy: -141.900777 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -418.896652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.896652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.896652 (E_RNA) where: Base-Base interactions energy: -280.622 where: short stacking energy: -127.371 Base-Backbone interact. energy: -0.081 local terms energy: -138.193984 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -396.973563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.973563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.973563 (E_RNA) where: Base-Base interactions energy: -263.633 where: short stacking energy: -108.093 Base-Backbone interact. energy: -0.312 local terms energy: -133.028801 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -163.672639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.672639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.672639 (E_RNA) where: Base-Base interactions energy: -59.431 where: short stacking energy: -59.431 Base-Backbone interact. energy: 0.100 local terms energy: -104.341685 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -8.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -144.011105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.011105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.011105 (E_RNA) where: Base-Base interactions energy: -46.464 where: short stacking energy: -33.832 Base-Backbone interact. energy: -0.180 local terms energy: -97.367185 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -3.643 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: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -143.538171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.538171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.538171 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -37.907 Base-Backbone interact. energy: -0.534 local terms energy: -100.517846 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -1.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -498.714414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.714414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.714414 (E_RNA) where: Base-Base interactions energy: -336.516 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.307 local terms energy: -161.891745 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -43.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -485.047427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.047427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.047427 (E_RNA) where: Base-Base interactions energy: -332.998 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.335 local terms energy: -151.714511 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -44.790 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -482.909554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.909554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.909554 (E_RNA) where: Base-Base interactions energy: -329.299 where: short stacking energy: -137.240 Base-Backbone interact. energy: 2.878 local terms energy: -156.488276 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -444.960767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.960767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.960767 (E_RNA) where: Base-Base interactions energy: -299.194 where: short stacking energy: -132.701 Base-Backbone interact. energy: -0.852 local terms energy: -144.914730 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -444.434932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.434932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.434932 (E_RNA) where: Base-Base interactions energy: -297.198 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.132 local terms energy: -147.104887 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -40.180 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: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -424.895556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.895556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.895556 (E_RNA) where: Base-Base interactions energy: -280.938 where: short stacking energy: -134.173 Base-Backbone interact. energy: -0.011 local terms energy: -143.946374 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -44.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -395.011512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.011512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.011512 (E_RNA) where: Base-Base interactions energy: -270.570 where: short stacking energy: -121.088 Base-Backbone interact. energy: 6.145 local terms energy: -130.586771 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -32.194 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: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -157.839408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.839408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.839408 (E_RNA) where: Base-Base interactions energy: -51.024 where: short stacking energy: -51.024 Base-Backbone interact. energy: -0.295 local terms energy: -106.520606 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -10.268 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: 10 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -151.388985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.388985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.388985 (E_RNA) where: Base-Base interactions energy: -70.858 where: short stacking energy: -47.796 Base-Backbone interact. energy: 2.000 local terms energy: -82.531358 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -146.008927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.008927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.008927 (E_RNA) where: Base-Base interactions energy: -51.020 where: short stacking energy: -43.189 Base-Backbone interact. energy: 1.272 local terms energy: -96.260841 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -490.469677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469677 (E_RNA) where: Base-Base interactions energy: -333.002 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.654 local terms energy: -156.813677 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -46.045 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: 5 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -495.877916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.877916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.877916 (E_RNA) where: Base-Base interactions energy: -340.308 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.111 local terms energy: -155.458948 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -48.001 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -482.042123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.042123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.042123 (E_RNA) where: Base-Base interactions energy: -335.668 where: short stacking energy: -145.510 Base-Backbone interact. energy: -0.163 local terms energy: -146.211427 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -455.217086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.217086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.217086 (E_RNA) where: Base-Base interactions energy: -309.695 where: short stacking energy: -129.381 Base-Backbone interact. energy: -0.298 local terms energy: -145.224563 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -39.306 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: 222 Temperature: 1.100000 Total energy: -426.245369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.245369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.245369 (E_RNA) where: Base-Base interactions energy: -292.824 where: short stacking energy: -128.206 Base-Backbone interact. energy: -0.049 local terms energy: -133.371678 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -401.719394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.719394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.719394 (E_RNA) where: Base-Base interactions energy: -263.242 where: short stacking energy: -112.344 Base-Backbone interact. energy: 0.204 local terms energy: -138.681066 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -392.295071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.295071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.295071 (E_RNA) where: Base-Base interactions energy: -264.277 where: short stacking energy: -110.245 Base-Backbone interact. energy: -0.407 local terms energy: -127.610889 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -181.173610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.173610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.173610 (E_RNA) where: Base-Base interactions energy: -74.944 where: short stacking energy: -60.000 Base-Backbone interact. energy: -0.612 local terms energy: -105.617304 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -9.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -149.536220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.536220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.536220 (E_RNA) where: Base-Base interactions energy: -54.577 where: short stacking energy: -32.909 Base-Backbone interact. energy: -0.850 local terms energy: -94.109252 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: 0.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -145.142382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.142382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.142382 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -47.082 Base-Backbone interact. energy: -0.297 local terms energy: -80.700759 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: 3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -485.822313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.822313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.822313 (E_RNA) where: Base-Base interactions energy: -325.354 where: short stacking energy: -144.053 Base-Backbone interact. energy: -0.673 local terms energy: -159.795175 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -36.131 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -504.116113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.116113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116113 (E_RNA) where: Base-Base interactions energy: -347.754 where: short stacking energy: -152.687 Base-Backbone interact. energy: -0.106 local terms energy: -156.256816 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -35.696 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -490.303818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.303818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.303818 (E_RNA) where: Base-Base interactions energy: -335.797 where: short stacking energy: -142.759 Base-Backbone interact. energy: 0.853 local terms energy: -155.359712 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -46.486 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: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -474.619231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.619231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619231 (E_RNA) where: Base-Base interactions energy: -325.010 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.135 local terms energy: -149.474577 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -39.261 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: 7 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -439.423429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.423429 (E_RNA) where: Base-Base interactions energy: -284.174 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.128 local terms energy: -155.120869 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -429.380673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.380673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.380673 (E_RNA) where: Base-Base interactions energy: -288.403 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.444 local terms energy: -140.533500 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -412.018513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.018513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.018513 (E_RNA) where: Base-Base interactions energy: -272.112 where: short stacking energy: -112.341 Base-Backbone interact. energy: 2.134 local terms energy: -142.040547 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -231.441849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.441849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.441849 (E_RNA) where: Base-Base interactions energy: -128.348 where: short stacking energy: -61.601 Base-Backbone interact. energy: -0.441 local terms energy: -102.653696 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -140.236016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.236016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.236016 (E_RNA) where: Base-Base interactions energy: -48.939 where: short stacking energy: -47.802 Base-Backbone interact. energy: -0.519 local terms energy: -90.777797 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -33.961 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -140.373612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.373612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.373612 (E_RNA) where: Base-Base interactions energy: -43.682 where: short stacking energy: -43.682 Base-Backbone interact. energy: -0.417 local terms energy: -96.274173 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -2.822 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: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -508.870404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.870404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.870404 (E_RNA) where: Base-Base interactions energy: -341.723 where: short stacking energy: -145.591 Base-Backbone interact. energy: -0.253 local terms energy: -166.894748 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -31.948 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -481.680764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.680764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.680764 (E_RNA) where: Base-Base interactions energy: -330.775 where: short stacking energy: -148.246 Base-Backbone interact. energy: -0.101 local terms energy: -150.804602 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -478.870074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.870074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.870074 (E_RNA) where: Base-Base interactions energy: -322.193 where: short stacking energy: -136.621 Base-Backbone interact. energy: -0.246 local terms energy: -156.430585 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -467.985487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.985487 (E_RNA) where: Base-Base interactions energy: -313.474 where: short stacking energy: -129.819 Base-Backbone interact. energy: -0.641 local terms energy: -153.871169 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -36.052 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -439.271907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.271907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.271907 (E_RNA) where: Base-Base interactions energy: -280.079 where: short stacking energy: -118.116 Base-Backbone interact. energy: -0.290 local terms energy: -158.903390 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -35.479 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -424.039400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.039400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.039400 (E_RNA) where: Base-Base interactions energy: -298.655 where: short stacking energy: -125.288 Base-Backbone interact. energy: 1.522 local terms energy: -126.906893 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -402.051239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.051239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.051239 (E_RNA) where: Base-Base interactions energy: -269.525 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.397 local terms energy: -132.129657 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -283.119515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.119515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.119515 (E_RNA) where: Base-Base interactions energy: -158.620 where: short stacking energy: -83.861 Base-Backbone interact. energy: 0.385 local terms energy: -124.885090 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -146.252797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.252797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.252797 (E_RNA) where: Base-Base interactions energy: -64.575 where: short stacking energy: -28.755 Base-Backbone interact. energy: -0.556 local terms energy: -81.122319 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: 4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -152.471538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.471538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.471538 (E_RNA) where: Base-Base interactions energy: -59.058 where: short stacking energy: -48.348 Base-Backbone interact. energy: 0.446 local terms energy: -93.859399 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -6.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -511.664795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.664795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.664795 (E_RNA) where: Base-Base interactions energy: -353.208 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.145 local terms energy: -158.312476 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -31.427 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -483.277162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.277162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.277162 (E_RNA) where: Base-Base interactions energy: -324.244 where: short stacking energy: -141.139 Base-Backbone interact. energy: -0.338 local terms energy: -158.695493 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -44.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -473.594541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.594541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.594541 (E_RNA) where: Base-Base interactions energy: -323.238 where: short stacking energy: -142.454 Base-Backbone interact. energy: 1.953 local terms energy: -152.309223 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -34.919 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -447.709690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.709690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.709690 (E_RNA) where: Base-Base interactions energy: -303.232 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.000 local terms energy: -144.477228 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -44.856 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: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -458.029396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.029396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.029396 (E_RNA) where: Base-Base interactions energy: -314.319 where: short stacking energy: -135.899 Base-Backbone interact. energy: -0.116 local terms energy: -143.594252 where: bonds (distance) C4'-P energy: -27.522 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -408.080324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.080324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.080324 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.817 local terms energy: -140.551990 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -423.698663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.698663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.698663 (E_RNA) where: Base-Base interactions energy: -290.930 where: short stacking energy: -122.837 Base-Backbone interact. energy: 0.018 local terms energy: -132.785932 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -259.534893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.534893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.534893 (E_RNA) where: Base-Base interactions energy: -154.281 where: short stacking energy: -76.960 Base-Backbone interact. energy: -0.093 local terms energy: -105.160592 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -15.528 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -149.068292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.068292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.068292 (E_RNA) where: Base-Base interactions energy: -56.401 where: short stacking energy: -43.083 Base-Backbone interact. energy: -0.071 local terms energy: -92.595474 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -137.511707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.511707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.511707 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -39.206 Base-Backbone interact. energy: -0.356 local terms energy: -92.460902 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: 2.887 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: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -489.339711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.339711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.339711 (E_RNA) where: Base-Base interactions energy: -342.549 where: short stacking energy: -145.093 Base-Backbone interact. energy: -0.358 local terms energy: -146.432628 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -490.658252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.658252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.658252 (E_RNA) where: Base-Base interactions energy: -330.931 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.915 local terms energy: -158.811708 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -44.303 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: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -471.311258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.311258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.311258 (E_RNA) where: Base-Base interactions energy: -330.187 where: short stacking energy: -132.706 Base-Backbone interact. energy: -1.566 local terms energy: -139.557880 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -36.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -461.648846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.648846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.648846 (E_RNA) where: Base-Base interactions energy: -310.928 where: short stacking energy: -142.060 Base-Backbone interact. energy: -1.055 local terms energy: -149.666326 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -448.582364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.582364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.582364 (E_RNA) where: Base-Base interactions energy: -295.938 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.714 local terms energy: -151.930417 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -406.256588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.256588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.256588 (E_RNA) where: Base-Base interactions energy: -270.267 where: short stacking energy: -123.983 Base-Backbone interact. energy: 0.632 local terms energy: -136.621822 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -33.682 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -419.925665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.925665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.925665 (E_RNA) where: Base-Base interactions energy: -285.667 where: short stacking energy: -120.338 Base-Backbone interact. energy: -0.017 local terms energy: -134.240990 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -29.699 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -40.553 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: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -286.006181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.006181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.006181 (E_RNA) where: Base-Base interactions energy: -160.375 where: short stacking energy: -92.118 Base-Backbone interact. energy: 1.037 local terms energy: -126.668195 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -137.406829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.406829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.406829 (E_RNA) where: Base-Base interactions energy: -57.907 where: short stacking energy: -48.358 Base-Backbone interact. energy: -0.653 local terms energy: -78.847779 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: 3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -137.426361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.426361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.426361 (E_RNA) where: Base-Base interactions energy: -41.646 where: short stacking energy: -34.943 Base-Backbone interact. energy: -1.521 local terms energy: -94.260168 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: 3.094 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -496.359532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.359532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.359532 (E_RNA) where: Base-Base interactions energy: -326.214 where: short stacking energy: -139.801 Base-Backbone interact. energy: -0.438 local terms energy: -169.707152 where: bonds (distance) C4'-P energy: -32.609 bonds (distance) P-C4' energy: -32.617 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -45.557 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: 227 Temperature: 0.950000 Total energy: -478.871092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.871092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.871092 (E_RNA) where: Base-Base interactions energy: -330.483 where: short stacking energy: -136.632 Base-Backbone interact. energy: -0.311 local terms energy: -148.077402 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -39.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -479.786819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.786819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.786819 (E_RNA) where: Base-Base interactions energy: -330.934 where: short stacking energy: -140.619 Base-Backbone interact. energy: -0.098 local terms energy: -148.755722 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -39.853 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -441.832504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832504 (E_RNA) where: Base-Base interactions energy: -298.024 where: short stacking energy: -131.525 Base-Backbone interact. energy: -0.535 local terms energy: -143.274145 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -33.469 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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -444.615212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.615212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.615212 (E_RNA) where: Base-Base interactions energy: -301.004 where: short stacking energy: -125.716 Base-Backbone interact. energy: -0.111 local terms energy: -143.500103 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -41.947 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: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -435.990781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.990781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.990781 (E_RNA) where: Base-Base interactions energy: -292.202 where: short stacking energy: -129.726 Base-Backbone interact. energy: -0.186 local terms energy: -143.602907 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -39.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -403.981345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.981345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.981345 (E_RNA) where: Base-Base interactions energy: -260.324 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.417 local terms energy: -143.239989 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -268.749961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.749961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.749961 (E_RNA) where: Base-Base interactions energy: -143.068 where: short stacking energy: -78.713 Base-Backbone interact. energy: -0.441 local terms energy: -125.240647 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -164.279573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.279573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.279573 (E_RNA) where: Base-Base interactions energy: -76.211 where: short stacking energy: -50.940 Base-Backbone interact. energy: 1.513 local terms energy: -89.581733 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -127.838189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.838189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.838189 (E_RNA) where: Base-Base interactions energy: -45.093 where: short stacking energy: -42.815 Base-Backbone interact. energy: -0.840 local terms energy: -81.904772 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -492.859747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.859747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.859747 (E_RNA) where: Base-Base interactions energy: -341.443 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.335 local terms energy: -151.080992 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -43.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -482.199881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.199881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.199881 (E_RNA) where: Base-Base interactions energy: -326.692 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.711 local terms energy: -154.797403 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -485.185254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.185254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.185254 (E_RNA) where: Base-Base interactions energy: -326.315 where: short stacking energy: -141.281 Base-Backbone interact. energy: -0.182 local terms energy: -158.687498 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -447.896610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.896610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.896610 (E_RNA) where: Base-Base interactions energy: -303.466 where: short stacking energy: -135.691 Base-Backbone interact. energy: -0.931 local terms energy: -143.500271 where: bonds (distance) C4'-P energy: -30.998 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -435.450131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.450131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.450131 (E_RNA) where: Base-Base interactions energy: -288.532 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.925 local terms energy: -145.993043 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -34.779 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -422.305104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.305104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.305104 (E_RNA) where: Base-Base interactions energy: -291.327 where: short stacking energy: -121.037 Base-Backbone interact. energy: -0.558 local terms energy: -130.420617 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -406.630181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.630181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.630181 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -117.768 Base-Backbone interact. energy: -0.218 local terms energy: -132.271598 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -262.716933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.716933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.716933 (E_RNA) where: Base-Base interactions energy: -152.738 where: short stacking energy: -88.745 Base-Backbone interact. energy: 0.178 local terms energy: -110.157406 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -205.445825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.445825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.445825 (E_RNA) where: Base-Base interactions energy: -124.125 where: short stacking energy: -54.972 Base-Backbone interact. energy: 0.490 local terms energy: -81.811022 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: 0.024 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: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -134.648820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.648820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.648820 (E_RNA) where: Base-Base interactions energy: -33.770 where: short stacking energy: -32.818 Base-Backbone interact. energy: 2.502 local terms energy: -103.381145 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -495.922529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.922529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.922529 (E_RNA) where: Base-Base interactions energy: -334.613 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.551 local terms energy: -160.758788 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -38.438 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -496.989961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.989961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.989961 (E_RNA) where: Base-Base interactions energy: -338.999 where: short stacking energy: -154.561 Base-Backbone interact. energy: -0.013 local terms energy: -157.978402 where: bonds (distance) C4'-P energy: -28.924 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -46.772 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: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -474.830720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.830720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.830720 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -140.479 Base-Backbone interact. energy: 0.478 local terms energy: -156.697771 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -441.425219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.425219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.425219 (E_RNA) where: Base-Base interactions energy: -297.108 where: short stacking energy: -123.975 Base-Backbone interact. energy: -0.012 local terms energy: -144.305314 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -435.944052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.944052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.944052 (E_RNA) where: Base-Base interactions energy: -283.573 where: short stacking energy: -116.889 Base-Backbone interact. energy: -0.666 local terms energy: -151.704980 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -34.549 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -417.562026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.562026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.562026 (E_RNA) where: Base-Base interactions energy: -268.712 where: short stacking energy: -111.051 Base-Backbone interact. energy: -0.462 local terms energy: -148.388155 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -22.465 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: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -403.153272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.153272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.153272 (E_RNA) where: Base-Base interactions energy: -262.208 where: short stacking energy: -116.689 Base-Backbone interact. energy: -0.388 local terms energy: -140.557260 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -291.105836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.105836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.105836 (E_RNA) where: Base-Base interactions energy: -173.163 where: short stacking energy: -97.001 Base-Backbone interact. energy: -0.084 local terms energy: -117.859167 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -261.688701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.688701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.688701 (E_RNA) where: Base-Base interactions energy: -159.953 where: short stacking energy: -80.450 Base-Backbone interact. energy: 2.575 local terms energy: -104.309949 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -141.373482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.373482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.373482 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -38.079 Base-Backbone interact. energy: 0.566 local terms energy: -96.833128 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -5.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -500.556212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.556212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.556212 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -147.366 Base-Backbone interact. energy: -0.317 local terms energy: -156.227221 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -478.726615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.726615 (E_RNA) where: Base-Base interactions energy: -322.969 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.742 local terms energy: -155.016215 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -42.610 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: 4 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -458.360692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.360692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.360692 (E_RNA) where: Base-Base interactions energy: -300.968 where: short stacking energy: -127.551 Base-Backbone interact. energy: -0.516 local terms energy: -156.876880 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -464.271057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.271057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.271057 (E_RNA) where: Base-Base interactions energy: -316.526 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.417 local terms energy: -147.328838 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -419.825760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.825760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.825760 (E_RNA) where: Base-Base interactions energy: -292.951 where: short stacking energy: -125.868 Base-Backbone interact. energy: -0.103 local terms energy: -126.770933 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -417.385946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.385946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.385946 (E_RNA) where: Base-Base interactions energy: -281.412 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.884 local terms energy: -135.089883 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -384.593044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.593044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.593044 (E_RNA) where: Base-Base interactions energy: -250.709 where: short stacking energy: -107.940 Base-Backbone interact. energy: -0.949 local terms energy: -132.935414 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -271.728734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.728734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.728734 (E_RNA) where: Base-Base interactions energy: -169.038 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.327 local terms energy: -102.363882 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -19.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -252.121221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.121221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.121221 (E_RNA) where: Base-Base interactions energy: -145.398 where: short stacking energy: -70.458 Base-Backbone interact. energy: -0.256 local terms energy: -106.467508 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -18.240 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: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -134.779995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.779995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.779995 (E_RNA) where: Base-Base interactions energy: -50.904 where: short stacking energy: -40.931 Base-Backbone interact. energy: -0.308 local terms energy: -83.568457 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -1.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -511.469639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.469639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.469639 (E_RNA) where: Base-Base interactions energy: -354.493 where: short stacking energy: -156.993 Base-Backbone interact. energy: -0.194 local terms energy: -156.782886 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -43.426 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -485.206626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.206626 (E_RNA) where: Base-Base interactions energy: -333.806 where: short stacking energy: -144.209 Base-Backbone interact. energy: -0.098 local terms energy: -151.302917 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -40.626 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -480.510935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.510935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.510935 (E_RNA) where: Base-Base interactions energy: -326.610 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.157 local terms energy: -153.743729 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -36.501 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -44.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -473.893510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.893510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.893510 (E_RNA) where: Base-Base interactions energy: -323.846 where: short stacking energy: -139.317 Base-Backbone interact. energy: 0.165 local terms energy: -150.212054 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -425.769299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.769299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.769299 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -129.283 Base-Backbone interact. energy: -1.659 local terms energy: -151.651958 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -35.198 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -41.694 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -402.237470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.237470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.237470 (E_RNA) where: Base-Base interactions energy: -267.269 where: short stacking energy: -127.878 Base-Backbone interact. energy: -0.182 local terms energy: -134.787029 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -407.277231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.277231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.277231 (E_RNA) where: Base-Base interactions energy: -273.301 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.399 local terms energy: -133.577627 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -35.216 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: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -254.432639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.432639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.432639 (E_RNA) where: Base-Base interactions energy: -150.884 where: short stacking energy: -69.047 Base-Backbone interact. energy: 1.981 local terms energy: -105.530285 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -251.212770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.212770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.212770 (E_RNA) where: Base-Base interactions energy: -137.483 where: short stacking energy: -73.116 Base-Backbone interact. energy: -0.477 local terms energy: -113.252866 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -14.685 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -141.213545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.213545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.213545 (E_RNA) where: Base-Base interactions energy: -51.582 where: short stacking energy: -31.697 Base-Backbone interact. energy: -0.779 local terms energy: -88.852056 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: 4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -507.422336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.422336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.422336 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -154.657 Base-Backbone interact. energy: -0.198 local terms energy: -160.309072 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -46.964 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: 4 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -479.129107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.129107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.129107 (E_RNA) where: Base-Base interactions energy: -326.467 where: short stacking energy: -140.620 Base-Backbone interact. energy: -0.076 local terms energy: -152.586025 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -478.991696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.991696 (E_RNA) where: Base-Base interactions energy: -323.349 where: short stacking energy: -133.489 Base-Backbone interact. energy: -1.236 local terms energy: -154.407077 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -41.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -472.090424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.090424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.090424 (E_RNA) where: Base-Base interactions energy: -324.389 where: short stacking energy: -125.693 Base-Backbone interact. energy: -0.500 local terms energy: -147.201276 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -40.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -437.819267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.819267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.819267 (E_RNA) where: Base-Base interactions energy: -288.850 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.204 local terms energy: -148.764571 where: bonds (distance) C4'-P energy: -34.452 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -40.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -433.521863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.521863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.521863 (E_RNA) where: Base-Base interactions energy: -291.955 where: short stacking energy: -126.416 Base-Backbone interact. energy: -0.546 local terms energy: -141.021341 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -30.037 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -419.147330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.147330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.147330 (E_RNA) where: Base-Base interactions energy: -276.683 where: short stacking energy: -128.122 Base-Backbone interact. energy: 0.464 local terms energy: -142.928628 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -40.490 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: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -270.871877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.871877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.871877 (E_RNA) where: Base-Base interactions energy: -149.030 where: short stacking energy: -86.054 Base-Backbone interact. energy: 1.186 local terms energy: -123.027866 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -30.377 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -17.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -184.365293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.365293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.365293 (E_RNA) where: Base-Base interactions energy: -94.385 where: short stacking energy: -52.085 Base-Backbone interact. energy: -0.882 local terms energy: -89.098616 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -28.672 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -123.062139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.062139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.062139 (E_RNA) where: Base-Base interactions energy: -33.859 where: short stacking energy: -31.833 Base-Backbone interact. energy: -1.579 local terms energy: -87.624116 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: 7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -528.557611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.557611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.557611 (E_RNA) where: Base-Base interactions energy: -351.682 where: short stacking energy: -151.440 Base-Backbone interact. energy: -0.018 local terms energy: -176.857355 where: bonds (distance) C4'-P energy: -36.374 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -49.427 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -492.466261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.466261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.466261 (E_RNA) where: Base-Base interactions energy: -333.789 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.097 local terms energy: -158.579914 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -44.958 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: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -474.136162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.136162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.136162 (E_RNA) where: Base-Base interactions energy: -318.037 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.019 local terms energy: -156.080187 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -40.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -473.414325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.414325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.414325 (E_RNA) where: Base-Base interactions energy: -327.597 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.055 local terms energy: -145.762438 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -38.705 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -427.235773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.235773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.235773 (E_RNA) where: Base-Base interactions energy: -287.203 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.494 local terms energy: -139.539478 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -421.384212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.384212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.384212 (E_RNA) where: Base-Base interactions energy: -286.933 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.112 local terms energy: -134.339497 where: bonds (distance) C4'-P energy: -29.317 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -36.270 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: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -417.612852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.612852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.612852 (E_RNA) where: Base-Base interactions energy: -285.710 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.973 local terms energy: -130.929807 where: bonds (distance) C4'-P energy: -24.390 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -18.110 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: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -280.960030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.960030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.960030 (E_RNA) where: Base-Base interactions energy: -178.254 where: short stacking energy: -78.775 Base-Backbone interact. energy: -0.366 local terms energy: -102.339742 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -10.935 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: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -189.186962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.186962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.186962 (E_RNA) where: Base-Base interactions energy: -91.735 where: short stacking energy: -54.385 Base-Backbone interact. energy: 0.296 local terms energy: -97.748222 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -14.521 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: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -140.206619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.206619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.206619 (E_RNA) where: Base-Base interactions energy: -44.914 where: short stacking energy: -44.304 Base-Backbone interact. energy: -0.307 local terms energy: -94.985013 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: 1.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -486.294085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.294085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.294085 (E_RNA) where: Base-Base interactions energy: -330.512 where: short stacking energy: -146.441 Base-Backbone interact. energy: -0.120 local terms energy: -155.661902 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -501.663894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.663894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.663894 (E_RNA) where: Base-Base interactions energy: -341.113 where: short stacking energy: -141.364 Base-Backbone interact. energy: -0.096 local terms energy: -160.454607 where: bonds (distance) C4'-P energy: -27.665 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -43.427 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: 4 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -454.994933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.994933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.994933 (E_RNA) where: Base-Base interactions energy: -312.120 where: short stacking energy: -140.872 Base-Backbone interact. energy: -0.229 local terms energy: -142.646272 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -33.867 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -465.473260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.473260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.473260 (E_RNA) where: Base-Base interactions energy: -319.870 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.361 local terms energy: -145.242417 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -421.140411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.140411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.140411 (E_RNA) where: Base-Base interactions energy: -274.675 where: short stacking energy: -127.553 Base-Backbone interact. energy: -0.088 local terms energy: -146.376996 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -422.186452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.186452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.186452 (E_RNA) where: Base-Base interactions energy: -277.898 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.936 local terms energy: -143.353251 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -37.247 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: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -404.295704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.295704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.295704 (E_RNA) where: Base-Base interactions energy: -279.656 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.956 local terms energy: -123.683474 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -318.562633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.562633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.562633 (E_RNA) where: Base-Base interactions energy: -208.076 where: short stacking energy: -90.345 Base-Backbone interact. energy: -1.032 local terms energy: -109.453845 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -13.972 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: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -136.751458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.751458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.751458 (E_RNA) where: Base-Base interactions energy: -61.042 where: short stacking energy: -32.575 Base-Backbone interact. energy: -1.536 local terms energy: -74.173673 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -1.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -148.229441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.229441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.229441 (E_RNA) where: Base-Base interactions energy: -47.888 where: short stacking energy: -45.175 Base-Backbone interact. energy: 0.253 local terms energy: -100.594231 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -490.959821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.959821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.959821 (E_RNA) where: Base-Base interactions energy: -326.156 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.311 local terms energy: -164.492429 where: bonds (distance) C4'-P energy: -32.955 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -471.108622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.108622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.108622 (E_RNA) where: Base-Base interactions energy: -320.610 where: short stacking energy: -128.418 Base-Backbone interact. energy: -0.614 local terms energy: -149.885042 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -489.807631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.807631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.807631 (E_RNA) where: Base-Base interactions energy: -328.470 where: short stacking energy: -147.767 Base-Backbone interact. energy: -0.029 local terms energy: -161.308380 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -45.915 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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -421.956369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.956369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.956369 (E_RNA) where: Base-Base interactions energy: -280.644 where: short stacking energy: -128.167 Base-Backbone interact. energy: 2.790 local terms energy: -144.102909 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -38.661 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: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -454.472763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.472763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.472763 (E_RNA) where: Base-Base interactions energy: -312.315 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.721 local terms energy: -141.436643 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -39.309 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: 7 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -427.835110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.835110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.835110 (E_RNA) where: Base-Base interactions energy: -286.146 where: short stacking energy: -135.089 Base-Backbone interact. energy: -0.010 local terms energy: -141.678576 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -40.328 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: 235 Temperature: 1.200000 Total energy: -343.336649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.336649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.336649 (E_RNA) where: Base-Base interactions energy: -216.360 where: short stacking energy: -102.071 Base-Backbone interact. energy: -1.074 local terms energy: -125.903498 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -24.276 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -293.972502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.972502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.972502 (E_RNA) where: Base-Base interactions energy: -194.717 where: short stacking energy: -76.517 Base-Backbone interact. energy: 3.673 local terms energy: -102.929054 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -9.989 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: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -136.416864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.416864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.416864 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -39.770 Base-Backbone interact. energy: -0.564 local terms energy: -96.038317 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: 0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -128.784445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.784445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.784445 (E_RNA) where: Base-Base interactions energy: -51.079 where: short stacking energy: -41.578 Base-Backbone interact. energy: -0.234 local terms energy: -77.471444 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -505.254878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.254878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.254878 (E_RNA) where: Base-Base interactions energy: -341.503 where: short stacking energy: -149.467 Base-Backbone interact. energy: -0.115 local terms energy: -163.636790 where: bonds (distance) C4'-P energy: -33.077 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -471.385003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.385003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.385003 (E_RNA) where: Base-Base interactions energy: -328.091 where: short stacking energy: -132.154 Base-Backbone interact. energy: 0.593 local terms energy: -143.887762 where: bonds (distance) C4'-P energy: -33.206 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -502.818754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.818754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.818754 (E_RNA) where: Base-Base interactions energy: -342.872 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.099 local terms energy: -159.847142 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -425.139572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.139572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.139572 (E_RNA) where: Base-Base interactions energy: -277.154 where: short stacking energy: -123.948 Base-Backbone interact. energy: -0.757 local terms energy: -147.228997 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -39.165 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: 236 Temperature: 1.100000 Total energy: -457.740163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.740163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.740163 (E_RNA) where: Base-Base interactions energy: -311.116 where: short stacking energy: -134.876 Base-Backbone interact. energy: -0.129 local terms energy: -146.494661 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -35.624 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: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -445.303927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.303927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.303927 (E_RNA) where: Base-Base interactions energy: -295.920 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.212 local terms energy: -149.171814 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -34.968 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -361.900472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.900472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.900472 (E_RNA) where: Base-Base interactions energy: -223.022 where: short stacking energy: -97.540 Base-Backbone interact. energy: -0.497 local terms energy: -138.382137 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -24.799 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: 8, replica: 3 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -339.115530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.115530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.115530 (E_RNA) where: Base-Base interactions energy: -214.723 where: short stacking energy: -93.643 Base-Backbone interact. energy: -0.590 local terms energy: -123.802962 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -24.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -150.167910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.167910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.167910 (E_RNA) where: Base-Base interactions energy: -49.848 where: short stacking energy: -49.848 Base-Backbone interact. energy: -0.144 local terms energy: -100.176855 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -149.923921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.923921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.923921 (E_RNA) where: Base-Base interactions energy: -71.983 where: short stacking energy: -38.622 Base-Backbone interact. energy: -1.494 local terms energy: -76.446794 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: 10.956 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -507.075181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.075181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.075181 (E_RNA) where: Base-Base interactions energy: -344.438 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.426 local terms energy: -162.210784 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -44.649 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: 5 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -503.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.707536 (E_RNA) where: Base-Base interactions energy: -344.093 where: short stacking energy: -152.513 Base-Backbone interact. energy: -0.137 local terms energy: -159.477584 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -466.168016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.168016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.168016 (E_RNA) where: Base-Base interactions energy: -311.763 where: short stacking energy: -128.842 Base-Backbone interact. energy: 1.171 local terms energy: -155.575907 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -39.828 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -458.276048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.276048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.276048 (E_RNA) where: Base-Base interactions energy: -302.295 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.210 local terms energy: -155.771653 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -421.609114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.609114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.609114 (E_RNA) where: Base-Base interactions energy: -274.448 where: short stacking energy: -118.562 Base-Backbone interact. energy: -0.460 local terms energy: -146.701464 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -35.895 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -428.615125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.615125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.615125 (E_RNA) where: Base-Base interactions energy: -283.537 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.064 local terms energy: -145.014094 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.731 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -388.226787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.226787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.226787 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -107.388 Base-Backbone interact. energy: -0.059 local terms energy: -129.889783 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -27.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -320.477519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.477519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.477519 (E_RNA) where: Base-Base interactions energy: -197.972 where: short stacking energy: -90.760 Base-Backbone interact. energy: -0.061 local terms energy: -122.444586 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -19.918 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: 237 Temperature: 1.300000 Total energy: -172.277526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.277526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.277526 (E_RNA) where: Base-Base interactions energy: -60.803 where: short stacking energy: -52.115 Base-Backbone interact. energy: -0.264 local terms energy: -111.211203 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -137.622751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.622751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.622751 (E_RNA) where: Base-Base interactions energy: -50.908 where: short stacking energy: -32.410 Base-Backbone interact. energy: -0.623 local terms energy: -86.091400 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: 5.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -529.306353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.306353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.306353 (E_RNA) where: Base-Base interactions energy: -373.093 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.571 local terms energy: -155.642978 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -50.444 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: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -491.147161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.147161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.147161 (E_RNA) where: Base-Base interactions energy: -324.513 where: short stacking energy: -143.686 Base-Backbone interact. energy: -0.044 local terms energy: -166.590166 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -32.902 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -464.778753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.778753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.778753 (E_RNA) where: Base-Base interactions energy: -305.757 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.342 local terms energy: -158.679124 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -46.324 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: 238 Temperature: 1.050000 Total energy: -463.877694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.877694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.877694 (E_RNA) where: Base-Base interactions energy: -308.492 where: short stacking energy: -132.716 Base-Backbone interact. energy: -0.100 local terms energy: -155.285590 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -440.157587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.157587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.157587 (E_RNA) where: Base-Base interactions energy: -298.681 where: short stacking energy: -126.489 Base-Backbone interact. energy: 0.693 local terms energy: -142.169211 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -39.525 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: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -411.577905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.577905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.577905 (E_RNA) where: Base-Base interactions energy: -272.722 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.294 local terms energy: -138.561992 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -31.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -397.588730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.588730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.588730 (E_RNA) where: Base-Base interactions energy: -260.102 where: short stacking energy: -124.730 Base-Backbone interact. energy: -0.121 local terms energy: -137.365780 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -40.009 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: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -349.177973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.177973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.177973 (E_RNA) where: Base-Base interactions energy: -229.414 where: short stacking energy: -91.947 Base-Backbone interact. energy: -0.581 local terms energy: -119.182070 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -144.736371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.736371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.736371 (E_RNA) where: Base-Base interactions energy: -52.321 where: short stacking energy: -29.740 Base-Backbone interact. energy: -0.450 local terms energy: -91.965473 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: 0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -136.167297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.167297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.167297 (E_RNA) where: Base-Base interactions energy: -45.594 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.050 local terms energy: -90.523089 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -3.003 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: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -521.609296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.609296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.609296 (E_RNA) where: Base-Base interactions energy: -354.633 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.204 local terms energy: -166.772174 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -51.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -491.122011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.122011 (E_RNA) where: Base-Base interactions energy: -334.997 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.516 local terms energy: -155.608556 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -46.944 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: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -460.190888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.190888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.190888 (E_RNA) where: Base-Base interactions energy: -301.690 where: short stacking energy: -139.027 Base-Backbone interact. energy: 1.198 local terms energy: -159.699615 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -43.325 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: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -481.264964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.264964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.264964 (E_RNA) where: Base-Base interactions energy: -334.705 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.104 local terms energy: -146.455690 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -41.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -423.268045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.268045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.268045 (E_RNA) where: Base-Base interactions energy: -276.023 where: short stacking energy: -139.720 Base-Backbone interact. energy: -1.251 local terms energy: -145.993653 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -42.678 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: 9 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -433.566096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.566096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.566096 (E_RNA) where: Base-Base interactions energy: -292.003 where: short stacking energy: -137.077 Base-Backbone interact. energy: -0.460 local terms energy: -141.103087 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -35.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -405.207780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.207780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.207780 (E_RNA) where: Base-Base interactions energy: -280.246 where: short stacking energy: -101.145 Base-Backbone interact. energy: 0.275 local terms energy: -125.235952 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -321.441690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.441690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.441690 (E_RNA) where: Base-Base interactions energy: -199.860 where: short stacking energy: -95.768 Base-Backbone interact. energy: 0.086 local terms energy: -121.667752 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -24.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -134.259840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.259840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.259840 (E_RNA) where: Base-Base interactions energy: -50.584 where: short stacking energy: -42.772 Base-Backbone interact. energy: -0.797 local terms energy: -82.878189 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: 3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -146.316105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.316105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.316105 (E_RNA) where: Base-Base interactions energy: -53.659 where: short stacking energy: -39.925 Base-Backbone interact. energy: -0.959 local terms energy: -91.697997 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -3.203 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: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -534.363062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363062 (E_RNA) where: Base-Base interactions energy: -365.713 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.203 local terms energy: -168.447428 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -37.293 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -488.125509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.125509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.125509 (E_RNA) where: Base-Base interactions energy: -330.146 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.381 local terms energy: -157.598083 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -42.577 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: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -462.908053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.908053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.908053 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -133.236 Base-Backbone interact. energy: 1.689 local terms energy: -148.358076 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -462.742824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.742824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.742824 (E_RNA) where: Base-Base interactions energy: -328.614 where: short stacking energy: -135.190 Base-Backbone interact. energy: 0.134 local terms energy: -134.262955 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -421.916477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.916477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.916477 (E_RNA) where: Base-Base interactions energy: -289.004 where: short stacking energy: -121.340 Base-Backbone interact. energy: -0.141 local terms energy: -132.771741 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -394.872132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.872132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.872132 (E_RNA) where: Base-Base interactions energy: -271.388 where: short stacking energy: -112.332 Base-Backbone interact. energy: 0.339 local terms energy: -123.822763 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -22.032 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -414.501767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.501767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.501767 (E_RNA) where: Base-Base interactions energy: -281.663 where: short stacking energy: -111.016 Base-Backbone interact. energy: -0.822 local terms energy: -132.016241 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -343.573828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.573828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.573828 (E_RNA) where: Base-Base interactions energy: -215.498 where: short stacking energy: -99.155 Base-Backbone interact. energy: 1.464 local terms energy: -129.539763 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.049 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: 9, replica: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -139.670329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.670329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.670329 (E_RNA) where: Base-Base interactions energy: -57.608 where: short stacking energy: -43.983 Base-Backbone interact. energy: -0.660 local terms energy: -81.402240 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: 3.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -134.494161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.494161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.494161 (E_RNA) where: Base-Base interactions energy: -57.480 where: short stacking energy: -43.055 Base-Backbone interact. energy: -0.772 local terms energy: -76.241956 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -3.349 tors. eta vs tors. theta energy: 1.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -515.897806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.897806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.897806 (E_RNA) where: Base-Base interactions energy: -351.942 where: short stacking energy: -152.455 Base-Backbone interact. energy: 0.424 local terms energy: -164.380003 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -489.580568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.580568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.580568 (E_RNA) where: Base-Base interactions energy: -338.423 where: short stacking energy: -143.404 Base-Backbone interact. energy: -0.010 local terms energy: -151.147908 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -37.704 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: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -462.144320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.144320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.144320 (E_RNA) where: Base-Base interactions energy: -306.615 where: short stacking energy: -140.065 Base-Backbone interact. energy: -0.367 local terms energy: -155.161739 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -39.984 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: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -468.658050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.658050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.658050 (E_RNA) where: Base-Base interactions energy: -319.529 where: short stacking energy: -141.063 Base-Backbone interact. energy: -0.395 local terms energy: -148.734357 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -45.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -423.429796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.429796 (E_RNA) where: Base-Base interactions energy: -281.390 where: short stacking energy: -121.408 Base-Backbone interact. energy: -0.107 local terms energy: -141.932979 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -419.068636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.068636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.068636 (E_RNA) where: Base-Base interactions energy: -281.333 where: short stacking energy: -125.229 Base-Backbone interact. energy: -1.033 local terms energy: -136.702095 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -416.591255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.591255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.591255 (E_RNA) where: Base-Base interactions energy: -288.248 where: short stacking energy: -120.883 Base-Backbone interact. energy: 0.684 local terms energy: -129.027986 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -300.326366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.326366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.326366 (E_RNA) where: Base-Base interactions energy: -188.592 where: short stacking energy: -73.289 Base-Backbone interact. energy: -0.562 local terms energy: -111.171629 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -10.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -134.271300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.271300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.271300 (E_RNA) where: Base-Base interactions energy: -35.271 where: short stacking energy: -27.245 Base-Backbone interact. energy: -0.465 local terms energy: -98.535639 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: 1.800 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -148.746762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.746762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.746762 (E_RNA) where: Base-Base interactions energy: -50.963 where: short stacking energy: -42.328 Base-Backbone interact. energy: -0.288 local terms energy: -97.495386 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -518.902838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.902838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902838 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -153.890 Base-Backbone interact. energy: -1.002 local terms energy: -162.857730 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -35.995 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -45.223 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: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -484.367626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.367626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.367626 (E_RNA) where: Base-Base interactions energy: -325.218 where: short stacking energy: -144.941 Base-Backbone interact. energy: -0.380 local terms energy: -158.770090 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -44.026 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -467.225720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.225720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.225720 (E_RNA) where: Base-Base interactions energy: -318.610 where: short stacking energy: -137.377 Base-Backbone interact. energy: -3.331 local terms energy: -145.284865 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -41.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -461.903873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.903873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.903873 (E_RNA) where: Base-Base interactions energy: -309.285 where: short stacking energy: -126.964 Base-Backbone interact. energy: 0.723 local terms energy: -153.342129 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -401.604739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.604739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.604739 (E_RNA) where: Base-Base interactions energy: -267.765 where: short stacking energy: -104.246 Base-Backbone interact. energy: -0.390 local terms energy: -133.449178 where: bonds (distance) C4'-P energy: -30.721 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -23.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -394.945606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.945606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.945606 (E_RNA) where: Base-Base interactions energy: -259.346 where: short stacking energy: -105.648 Base-Backbone interact. energy: -0.330 local terms energy: -135.269870 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -28.982 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -30.283 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: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -411.142201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.142201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.142201 (E_RNA) where: Base-Base interactions energy: -278.069 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.651 local terms energy: -132.421610 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -342.760396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.760396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.760396 (E_RNA) where: Base-Base interactions energy: -228.737 where: short stacking energy: -94.866 Base-Backbone interact. energy: -0.858 local terms energy: -113.165118 where: bonds (distance) C4'-P energy: -20.780 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -12.835 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: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -133.940559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.940559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.940559 (E_RNA) where: Base-Base interactions energy: -45.788 where: short stacking energy: -28.666 Base-Backbone interact. energy: -0.497 local terms energy: -87.655128 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: 6.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -140.969266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.969266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.969266 (E_RNA) where: Base-Base interactions energy: -61.318 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.468 local terms energy: -79.183638 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -520.675715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.675715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.675715 (E_RNA) where: Base-Base interactions energy: -353.084 where: short stacking energy: -152.340 Base-Backbone interact. energy: 0.028 local terms energy: -167.618987 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -498.561699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.561699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.561699 (E_RNA) where: Base-Base interactions energy: -344.569 where: short stacking energy: -153.086 Base-Backbone interact. energy: -0.089 local terms energy: -153.903895 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -42.922 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -481.730107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.730107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.730107 (E_RNA) where: Base-Base interactions energy: -333.732 where: short stacking energy: -142.331 Base-Backbone interact. energy: -1.748 local terms energy: -146.249964 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -42.311 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: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -479.127780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.127780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.127780 (E_RNA) where: Base-Base interactions energy: -321.355 where: short stacking energy: -134.613 Base-Backbone interact. energy: -0.137 local terms energy: -157.635650 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -44.026 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: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -438.652452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.652452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.652452 (E_RNA) where: Base-Base interactions energy: -289.961 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.167 local terms energy: -148.524492 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -39.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -427.275957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.275957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.275957 (E_RNA) where: Base-Base interactions energy: -286.580 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.722 local terms energy: -139.973802 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -40.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -414.856467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.856467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.856467 (E_RNA) where: Base-Base interactions energy: -278.832 where: short stacking energy: -125.249 Base-Backbone interact. energy: -0.150 local terms energy: -135.874220 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -328.761963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.761963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.761963 (E_RNA) where: Base-Base interactions energy: -218.972 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.608 local terms energy: -109.182507 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -133.958264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.958264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.958264 (E_RNA) where: Base-Base interactions energy: -45.135 where: short stacking energy: -45.613 Base-Backbone interact. energy: -0.371 local terms energy: -88.452764 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -2.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -130.551287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.551287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.551287 (E_RNA) where: Base-Base interactions energy: -50.635 where: short stacking energy: -30.587 Base-Backbone interact. energy: -0.488 local terms energy: -79.428468 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: 11.727 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -521.421572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.421572 (E_RNA) where: Base-Base interactions energy: -354.010 where: short stacking energy: -155.644 Base-Backbone interact. energy: 0.457 local terms energy: -167.868697 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -491.062918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.062918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.062918 (E_RNA) where: Base-Base interactions energy: -330.156 where: short stacking energy: -152.894 Base-Backbone interact. energy: -0.635 local terms energy: -160.272055 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -47.309 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -481.601617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.601617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.601617 (E_RNA) where: Base-Base interactions energy: -329.787 where: short stacking energy: -147.499 Base-Backbone interact. energy: -0.024 local terms energy: -151.791164 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -44.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -492.928243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.928243 (E_RNA) where: Base-Base interactions energy: -335.245 where: short stacking energy: -133.474 Base-Backbone interact. energy: -1.007 local terms energy: -156.676101 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -442.078634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.078634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.078634 (E_RNA) where: Base-Base interactions energy: -295.885 where: short stacking energy: -130.844 Base-Backbone interact. energy: -0.173 local terms energy: -146.020252 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -415.227665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.227665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.227665 (E_RNA) where: Base-Base interactions energy: -264.478 where: short stacking energy: -116.605 Base-Backbone interact. energy: -0.203 local terms energy: -150.546567 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -36.585 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -404.114510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.114510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.114510 (E_RNA) where: Base-Base interactions energy: -267.278 where: short stacking energy: -119.040 Base-Backbone interact. energy: -0.681 local terms energy: -136.155998 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -17.991 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: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -318.499316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.499316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.499316 (E_RNA) where: Base-Base interactions energy: -209.871 where: short stacking energy: -88.428 Base-Backbone interact. energy: -1.031 local terms energy: -107.598028 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -146.526378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.526378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.526378 (E_RNA) where: Base-Base interactions energy: -51.078 where: short stacking energy: -45.502 Base-Backbone interact. energy: -0.179 local terms energy: -95.269372 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: 2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -138.461382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.461382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.461382 (E_RNA) where: Base-Base interactions energy: -53.648 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.833 local terms energy: -83.980260 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: 4.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -516.827097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.827097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.827097 (E_RNA) where: Base-Base interactions energy: -342.474 where: short stacking energy: -149.650 Base-Backbone interact. energy: -0.552 local terms energy: -173.801178 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -496.690387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.690387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.690387 (E_RNA) where: Base-Base interactions energy: -331.301 where: short stacking energy: -146.349 Base-Backbone interact. energy: -0.016 local terms energy: -165.373658 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -45.694 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: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -484.031682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.031682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.031682 (E_RNA) where: Base-Base interactions energy: -325.226 where: short stacking energy: -138.883 Base-Backbone interact. energy: -0.186 local terms energy: -158.619834 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -36.209 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -43.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -474.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.174763 (E_RNA) where: Base-Base interactions energy: -326.470 where: short stacking energy: -133.596 Base-Backbone interact. energy: -0.834 local terms energy: -146.871170 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -439.621184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.621184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.621184 (E_RNA) where: Base-Base interactions energy: -295.437 where: short stacking energy: -135.144 Base-Backbone interact. energy: -0.233 local terms energy: -143.951252 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -442.866528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.866528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.866528 (E_RNA) where: Base-Base interactions energy: -297.939 where: short stacking energy: -131.618 Base-Backbone interact. energy: -0.236 local terms energy: -144.691629 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -402.060970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.060970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.060970 (E_RNA) where: Base-Base interactions energy: -277.673 where: short stacking energy: -114.344 Base-Backbone interact. energy: -1.763 local terms energy: -122.624505 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -28.851 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: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -331.535189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.535189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.535189 (E_RNA) where: Base-Base interactions energy: -216.559 where: short stacking energy: -91.468 Base-Backbone interact. energy: -0.279 local terms energy: -114.697188 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -24.027 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: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -149.668584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.668584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.668584 (E_RNA) where: Base-Base interactions energy: -60.541 where: short stacking energy: -35.770 Base-Backbone interact. energy: 1.643 local terms energy: -90.770559 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: 2.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -144.041381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.041381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.041381 (E_RNA) where: Base-Base interactions energy: -54.074 where: short stacking energy: -45.944 Base-Backbone interact. energy: -0.395 local terms energy: -89.572900 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -513.835329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.835329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.835329 (E_RNA) where: Base-Base interactions energy: -347.430 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.261 local terms energy: -166.143902 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -49.783 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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -486.668169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.668169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.668169 (E_RNA) where: Base-Base interactions energy: -330.588 where: short stacking energy: -133.139 Base-Backbone interact. energy: -0.802 local terms energy: -155.278835 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -42.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -463.034370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.034370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.034370 (E_RNA) where: Base-Base interactions energy: -320.281 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.110 local terms energy: -142.643977 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -38.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -468.519775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.519775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.519775 (E_RNA) where: Base-Base interactions energy: -318.192 where: short stacking energy: -138.941 Base-Backbone interact. energy: -0.323 local terms energy: -150.004753 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -42.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -441.061809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.061809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.061809 (E_RNA) where: Base-Base interactions energy: -297.728 where: short stacking energy: -132.883 Base-Backbone interact. energy: -0.367 local terms energy: -142.966986 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -45.341 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: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -426.308266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.308266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.308266 (E_RNA) where: Base-Base interactions energy: -277.953 where: short stacking energy: -124.046 Base-Backbone interact. energy: -0.080 local terms energy: -148.275060 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -400.125063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.125063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.125063 (E_RNA) where: Base-Base interactions energy: -271.584 where: short stacking energy: -117.697 Base-Backbone interact. energy: -0.905 local terms energy: -127.636483 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -323.871780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.871780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.871780 (E_RNA) where: Base-Base interactions energy: -196.068 where: short stacking energy: -98.151 Base-Backbone interact. energy: 0.684 local terms energy: -128.487285 where: bonds (distance) C4'-P energy: -32.712 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -148.696794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.696794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.696794 (E_RNA) where: Base-Base interactions energy: -46.818 where: short stacking energy: -46.471 Base-Backbone interact. energy: -0.921 local terms energy: -100.958274 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -13.061 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: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -135.435000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.435000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.435000 (E_RNA) where: Base-Base interactions energy: -46.689 where: short stacking energy: -29.317 Base-Backbone interact. energy: -1.536 local terms energy: -87.209579 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: 5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -518.749784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.749784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.749784 (E_RNA) where: Base-Base interactions energy: -351.782 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.600 local terms energy: -166.367611 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -487.172252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.172252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.172252 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.333 local terms energy: -161.233788 where: bonds (distance) C4'-P energy: -31.291 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -35.715 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -43.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -487.464412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.464412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.464412 (E_RNA) where: Base-Base interactions energy: -337.829 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.213 local terms energy: -149.422041 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -37.783 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -477.899443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.899443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.899443 (E_RNA) where: Base-Base interactions energy: -334.712 where: short stacking energy: -132.562 Base-Backbone interact. energy: 0.366 local terms energy: -143.553324 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -38.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -432.705295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.705295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.705295 (E_RNA) where: Base-Base interactions energy: -286.251 where: short stacking energy: -127.769 Base-Backbone interact. energy: -0.556 local terms energy: -145.898655 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -40.186 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: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -412.261932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.261932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.261932 (E_RNA) where: Base-Base interactions energy: -275.944 where: short stacking energy: -126.634 Base-Backbone interact. energy: -1.136 local terms energy: -135.181678 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -401.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.574395 (E_RNA) where: Base-Base interactions energy: -272.539 where: short stacking energy: -111.125 Base-Backbone interact. energy: -0.521 local terms energy: -128.513774 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -345.896954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.896954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.896954 (E_RNA) where: Base-Base interactions energy: -211.563 where: short stacking energy: -101.552 Base-Backbone interact. energy: -0.193 local terms energy: -134.140551 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -34.553 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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -146.399092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.399092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.399092 (E_RNA) where: Base-Base interactions energy: -56.632 where: short stacking energy: -42.928 Base-Backbone interact. energy: -1.907 local terms energy: -87.860252 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -132.742900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.742900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.742900 (E_RNA) where: Base-Base interactions energy: -41.280 where: short stacking energy: -37.419 Base-Backbone interact. energy: 0.269 local terms energy: -91.732651 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -525.542223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.542223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.542223 (E_RNA) where: Base-Base interactions energy: -355.205 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.875 local terms energy: -169.462179 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -33.252 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -488.817544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.817544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.817544 (E_RNA) where: Base-Base interactions energy: -338.959 where: short stacking energy: -145.970 Base-Backbone interact. energy: 1.426 local terms energy: -151.284994 where: bonds (distance) C4'-P energy: -30.707 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -40.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -473.501687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.501687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.501687 (E_RNA) where: Base-Base interactions energy: -323.213 where: short stacking energy: -141.863 Base-Backbone interact. energy: -0.058 local terms energy: -150.230654 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -453.906711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.906711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.906711 (E_RNA) where: Base-Base interactions energy: -302.623 where: short stacking energy: -131.591 Base-Backbone interact. energy: 3.872 local terms energy: -155.154888 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -464.888717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.888717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.888717 (E_RNA) where: Base-Base interactions energy: -311.729 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.826 local terms energy: -152.333488 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -43.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -416.863068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.863068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.863068 (E_RNA) where: Base-Base interactions energy: -282.015 where: short stacking energy: -131.732 Base-Backbone interact. energy: -0.063 local terms energy: -134.784297 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -38.545 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: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -349.990060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.990060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.990060 (E_RNA) where: Base-Base interactions energy: -239.874 where: short stacking energy: -104.909 Base-Backbone interact. energy: -0.412 local terms energy: -109.704012 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -22.486 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: 248 Temperature: 1.250000 Total energy: -380.251170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.251170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.251170 (E_RNA) where: Base-Base interactions energy: -237.157 where: short stacking energy: -106.224 Base-Backbone interact. energy: -1.136 local terms energy: -141.957523 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -144.355989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.355989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.355989 (E_RNA) where: Base-Base interactions energy: -47.101 where: short stacking energy: -44.730 Base-Backbone interact. energy: 1.406 local terms energy: -98.661505 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -144.112076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.112076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.112076 (E_RNA) where: Base-Base interactions energy: -65.940 where: short stacking energy: -55.849 Base-Backbone interact. energy: 1.926 local terms energy: -80.098390 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -8.883 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -514.527262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.527262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.527262 (E_RNA) where: Base-Base interactions energy: -347.489 where: short stacking energy: -150.905 Base-Backbone interact. energy: -0.812 local terms energy: -166.226529 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -33.743 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -489.564413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.564413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.564413 (E_RNA) where: Base-Base interactions energy: -323.745 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.055 local terms energy: -165.764262 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -28.768 tors. eta vs tors. theta energy: -41.805 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: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -475.480084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.480084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.480084 (E_RNA) where: Base-Base interactions energy: -322.244 where: short stacking energy: -138.382 Base-Backbone interact. energy: -0.274 local terms energy: -152.961797 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -41.907 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: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -465.790369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.790369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.790369 (E_RNA) where: Base-Base interactions energy: -319.532 where: short stacking energy: -139.230 Base-Backbone interact. energy: -0.099 local terms energy: -146.159317 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -40.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -414.297218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.297218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.297218 (E_RNA) where: Base-Base interactions energy: -277.410 where: short stacking energy: -130.708 Base-Backbone interact. energy: -0.484 local terms energy: -136.403739 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -384.383030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.383030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.383030 (E_RNA) where: Base-Base interactions energy: -254.343 where: short stacking energy: -114.282 Base-Backbone interact. energy: 0.060 local terms energy: -130.100054 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -32.010 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: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -388.131375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.131375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.131375 (E_RNA) where: Base-Base interactions energy: -256.890 where: short stacking energy: -107.349 Base-Backbone interact. energy: -0.529 local terms energy: -130.712199 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -370.125241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.125241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.125241 (E_RNA) where: Base-Base interactions energy: -254.506 where: short stacking energy: -107.235 Base-Backbone interact. energy: -0.088 local terms energy: -115.530999 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -140.645373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.645373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.645373 (E_RNA) where: Base-Base interactions energy: -47.959 where: short stacking energy: -44.222 Base-Backbone interact. energy: 0.128 local terms energy: -92.815215 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -132.745719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.745719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.745719 (E_RNA) where: Base-Base interactions energy: -40.608 where: short stacking energy: -38.026 Base-Backbone interact. energy: -0.156 local terms energy: -91.981836 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -17.114 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -524.384446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.384446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.384446 (E_RNA) where: Base-Base interactions energy: -360.600 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.186 local terms energy: -163.597928 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -487.218698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.218698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.218698 (E_RNA) where: Base-Base interactions energy: -333.208 where: short stacking energy: -146.841 Base-Backbone interact. energy: -0.439 local terms energy: -153.571594 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -42.565 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -461.004903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.004903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.004903 (E_RNA) where: Base-Base interactions energy: -311.764 where: short stacking energy: -128.709 Base-Backbone interact. energy: 0.056 local terms energy: -149.296679 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -466.439712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.439712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.439712 (E_RNA) where: Base-Base interactions energy: -323.039 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.218 local terms energy: -143.182066 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -35.250 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -447.892705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.892705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.892705 (E_RNA) where: Base-Base interactions energy: -298.212 where: short stacking energy: -136.667 Base-Backbone interact. energy: -1.303 local terms energy: -148.377992 where: bonds (distance) C4'-P energy: -31.141 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -372.038852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.038852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.038852 (E_RNA) where: Base-Base interactions energy: -241.662 where: short stacking energy: -104.160 Base-Backbone interact. energy: -0.963 local terms energy: -129.414474 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -409.951005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.951005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.951005 (E_RNA) where: Base-Base interactions energy: -276.617 where: short stacking energy: -135.988 Base-Backbone interact. energy: -0.681 local terms energy: -132.653495 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -363.473701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.473701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.473701 (E_RNA) where: Base-Base interactions energy: -242.646 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.707 local terms energy: -120.120842 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -21.976 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: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -137.973351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.973351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.973351 (E_RNA) where: Base-Base interactions energy: -43.315 where: short stacking energy: -42.760 Base-Backbone interact. energy: 1.182 local terms energy: -95.840273 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -137.977976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.977976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.977976 (E_RNA) where: Base-Base interactions energy: -56.973 where: short stacking energy: -46.947 Base-Backbone interact. energy: 2.344 local terms energy: -83.349174 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -520.073960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.073960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.073960 (E_RNA) where: Base-Base interactions energy: -360.730 where: short stacking energy: -157.578 Base-Backbone interact. energy: -0.351 local terms energy: -158.992602 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -488.857212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.857212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.857212 (E_RNA) where: Base-Base interactions energy: -331.158 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.312 local terms energy: -157.387016 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -35.313 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -41.884 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: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -462.855432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.855432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.855432 (E_RNA) where: Base-Base interactions energy: -321.028 where: short stacking energy: -131.280 Base-Backbone interact. energy: -0.311 local terms energy: -141.516475 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -33.269 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -34.860 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -484.728896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.728896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.728896 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.565 local terms energy: -157.157508 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -37.900 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -40.135 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: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -460.926298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.926298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.926298 (E_RNA) where: Base-Base interactions energy: -310.867 where: short stacking energy: -123.855 Base-Backbone interact. energy: -0.025 local terms energy: -150.034576 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -38.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -407.841574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.841574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.841574 (E_RNA) where: Base-Base interactions energy: -264.990 where: short stacking energy: -115.573 Base-Backbone interact. energy: -0.464 local terms energy: -142.388498 where: bonds (distance) C4'-P energy: -30.083 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -32.818 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: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -340.865692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.865692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.865692 (E_RNA) where: Base-Base interactions energy: -218.972 where: short stacking energy: -95.554 Base-Backbone interact. energy: 1.219 local terms energy: -123.112997 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -370.267336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.267336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.267336 (E_RNA) where: Base-Base interactions energy: -243.409 where: short stacking energy: -111.356 Base-Backbone interact. energy: 0.108 local terms energy: -126.966228 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -30.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -140.541060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.541060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.541060 (E_RNA) where: Base-Base interactions energy: -48.224 where: short stacking energy: -42.444 Base-Backbone interact. energy: -1.294 local terms energy: -91.023449 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: 0.175 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: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -128.136250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.136250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.136250 (E_RNA) where: Base-Base interactions energy: -36.919 where: short stacking energy: -36.919 Base-Backbone interact. energy: -0.207 local terms energy: -91.010492 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -7.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -507.232359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.232359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.232359 (E_RNA) where: Base-Base interactions energy: -340.305 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.038 local terms energy: -166.889700 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -38.251 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -505.425298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.425298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.425298 (E_RNA) where: Base-Base interactions energy: -348.306 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.181 local terms energy: -156.938060 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -478.521541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.521541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.521541 (E_RNA) where: Base-Base interactions energy: -318.409 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.203 local terms energy: -159.910010 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -43.767 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: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -447.666620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.666620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.666620 (E_RNA) where: Base-Base interactions energy: -303.473 where: short stacking energy: -137.344 Base-Backbone interact. energy: -0.727 local terms energy: -143.467344 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -466.972615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.972615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.972615 (E_RNA) where: Base-Base interactions energy: -314.816 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.450 local terms energy: -151.706590 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -41.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -405.226052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.226052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.226052 (E_RNA) where: Base-Base interactions energy: -265.933 where: short stacking energy: -123.468 Base-Backbone interact. energy: 0.332 local terms energy: -139.625706 where: bonds (distance) C4'-P energy: -31.107 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -369.354171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.354171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.354171 (E_RNA) where: Base-Base interactions energy: -248.295 where: short stacking energy: -111.543 Base-Backbone interact. energy: 1.476 local terms energy: -122.534456 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -345.452568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.452568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.452568 (E_RNA) where: Base-Base interactions energy: -218.099 where: short stacking energy: -106.601 Base-Backbone interact. energy: -0.391 local terms energy: -126.962364 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -18.064 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: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -137.622916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.622916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.622916 (E_RNA) where: Base-Base interactions energy: -52.304 where: short stacking energy: -30.667 Base-Backbone interact. energy: -0.236 local terms energy: -85.082820 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -31.808 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: 11.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -128.706281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.706281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.706281 (E_RNA) where: Base-Base interactions energy: -42.228 where: short stacking energy: -38.526 Base-Backbone interact. energy: -0.409 local terms energy: -86.069354 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -510.718541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.718541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.718541 (E_RNA) where: Base-Base interactions energy: -350.021 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.559 local terms energy: -160.139452 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -46.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -477.530207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.530207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.530207 (E_RNA) where: Base-Base interactions energy: -318.319 where: short stacking energy: -141.366 Base-Backbone interact. energy: -0.130 local terms energy: -159.081934 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -44.910 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -502.369680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.369680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.369680 (E_RNA) where: Base-Base interactions energy: -336.264 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.900 local terms energy: -165.205861 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -46.746 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -433.098635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.098635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.098635 (E_RNA) where: Base-Base interactions energy: -277.131 where: short stacking energy: -127.066 Base-Backbone interact. energy: -0.051 local terms energy: -155.917311 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -426.957487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.957487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.957487 (E_RNA) where: Base-Base interactions energy: -281.824 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.530 local terms energy: -144.603820 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -32.216 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -36.528 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -403.428384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.428384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.428384 (E_RNA) where: Base-Base interactions energy: -263.969 where: short stacking energy: -119.213 Base-Backbone interact. energy: -1.021 local terms energy: -138.438717 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -370.457725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.457725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.457725 (E_RNA) where: Base-Base interactions energy: -249.549 where: short stacking energy: -102.999 Base-Backbone interact. energy: 0.389 local terms energy: -121.298320 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -315.283319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.283319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.283319 (E_RNA) where: Base-Base interactions energy: -201.682 where: short stacking energy: -81.723 Base-Backbone interact. energy: -0.182 local terms energy: -113.419442 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -16.211 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -151.660982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.660982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.660982 (E_RNA) where: Base-Base interactions energy: -56.898 where: short stacking energy: -42.421 Base-Backbone interact. energy: -0.141 local terms energy: -94.621497 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -2.518 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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -134.096428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.096428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.096428 (E_RNA) where: Base-Base interactions energy: -51.268 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.190 local terms energy: -82.638231 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -490.317436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.317436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.317436 (E_RNA) where: Base-Base interactions energy: -327.859 where: short stacking energy: -145.745 Base-Backbone interact. energy: -0.030 local terms energy: -162.428441 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -33.104 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -45.996 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -488.017153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.017153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017153 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.298 local terms energy: -143.869911 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -491.733655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.733655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.733655 (E_RNA) where: Base-Base interactions energy: -330.830 where: short stacking energy: -143.305 Base-Backbone interact. energy: -0.024 local terms energy: -160.879911 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -37.845 flat angles C4'-P-C4' energy: -35.739 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -422.461059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.461059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.461059 (E_RNA) where: Base-Base interactions energy: -264.178 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.287 local terms energy: -157.996312 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -37.995 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -441.673058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.673058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.673058 (E_RNA) where: Base-Base interactions energy: -304.092 where: short stacking energy: -130.547 Base-Backbone interact. energy: -0.157 local terms energy: -137.424815 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -36.282 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: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -434.230914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.230914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.230914 (E_RNA) where: Base-Base interactions energy: -291.093 where: short stacking energy: -119.452 Base-Backbone interact. energy: 1.362 local terms energy: -144.500353 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -376.900584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.900584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.900584 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -108.610 Base-Backbone interact. energy: -0.143 local terms energy: -137.192775 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -33.329 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: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -317.818220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.818220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.818220 (E_RNA) where: Base-Base interactions energy: -205.270 where: short stacking energy: -83.225 Base-Backbone interact. energy: 1.326 local terms energy: -113.873945 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -27.662 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -17.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -155.164067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.164067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.164067 (E_RNA) where: Base-Base interactions energy: -74.576 where: short stacking energy: -64.024 Base-Backbone interact. energy: 1.055 local terms energy: -81.643721 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -134.208008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.208008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.208008 (E_RNA) where: Base-Base interactions energy: -65.181 where: short stacking energy: -53.964 Base-Backbone interact. energy: 0.389 local terms energy: -69.416124 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -7.015 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: 1, replica: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -480.407739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.407739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.407739 (E_RNA) where: Base-Base interactions energy: -325.182 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.101 local terms energy: -155.124168 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -42.578 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: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -500.660932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.660932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.660932 (E_RNA) where: Base-Base interactions energy: -340.956 where: short stacking energy: -149.263 Base-Backbone interact. energy: -0.834 local terms energy: -158.870718 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -45.402 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -486.085002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.085002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.085002 (E_RNA) where: Base-Base interactions energy: -330.247 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.452 local terms energy: -155.385564 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -44.840 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -446.592831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.592831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.592831 (E_RNA) where: Base-Base interactions energy: -306.914 where: short stacking energy: -121.198 Base-Backbone interact. energy: -0.347 local terms energy: -139.331731 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -413.786363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.786363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.786363 (E_RNA) where: Base-Base interactions energy: -269.603 where: short stacking energy: -118.661 Base-Backbone interact. energy: -0.863 local terms energy: -143.320013 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -389.321158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.321158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.321158 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -102.968 Base-Backbone interact. energy: -1.373 local terms energy: -124.168407 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -24.577 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: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -402.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.215500 (E_RNA) where: Base-Base interactions energy: -274.741 where: short stacking energy: -121.519 Base-Backbone interact. energy: -1.270 local terms energy: -126.205114 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -36.972 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: 8, replica: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -326.953735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.953735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.953735 (E_RNA) where: Base-Base interactions energy: -219.781 where: short stacking energy: -97.754 Base-Backbone interact. energy: -0.315 local terms energy: -106.858032 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -25.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -142.169668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.169668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.169668 (E_RNA) where: Base-Base interactions energy: -60.260 where: short stacking energy: -51.931 Base-Backbone interact. energy: -0.397 local terms energy: -81.512977 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -12.877 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -139.626937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.626937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.626937 (E_RNA) where: Base-Base interactions energy: -56.321 where: short stacking energy: -40.098 Base-Backbone interact. energy: 0.533 local terms energy: -83.839571 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: 2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -506.259427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.259427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.259427 (E_RNA) where: Base-Base interactions energy: -342.583 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.080 local terms energy: -163.596956 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -37.042 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -47.499 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: 9 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -484.501351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.501351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.501351 (E_RNA) where: Base-Base interactions energy: -327.878 where: short stacking energy: -141.324 Base-Backbone interact. energy: -0.619 local terms energy: -156.004328 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -44.936 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: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -485.643783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.643783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.643783 (E_RNA) where: Base-Base interactions energy: -345.028 where: short stacking energy: -152.024 Base-Backbone interact. energy: 1.914 local terms energy: -142.529958 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -42.713 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -444.352764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.352764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.352764 (E_RNA) where: Base-Base interactions energy: -300.240 where: short stacking energy: -131.872 Base-Backbone interact. energy: 1.011 local terms energy: -145.123161 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -33.387 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -436.969669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.969669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.969669 (E_RNA) where: Base-Base interactions energy: -301.404 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.520 local terms energy: -135.044757 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -404.761324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.761324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.761324 (E_RNA) where: Base-Base interactions energy: -277.875 where: short stacking energy: -133.236 Base-Backbone interact. energy: -0.069 local terms energy: -126.817333 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -396.344732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.344732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.344732 (E_RNA) where: Base-Base interactions energy: -258.110 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.969 local terms energy: -137.266082 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -32.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -338.318151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.318151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.318151 (E_RNA) where: Base-Base interactions energy: -223.383 where: short stacking energy: -102.195 Base-Backbone interact. energy: -0.720 local terms energy: -114.215238 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -147.558887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.558887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.558887 (E_RNA) where: Base-Base interactions energy: -55.846 where: short stacking energy: -44.923 Base-Backbone interact. energy: -0.659 local terms energy: -91.054052 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -1.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -144.847014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.847014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.847014 (E_RNA) where: Base-Base interactions energy: -55.029 where: short stacking energy: -48.290 Base-Backbone interact. energy: 1.229 local terms energy: -91.046938 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -507.717665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.717665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.717665 (E_RNA) where: Base-Base interactions energy: -346.224 where: short stacking energy: -142.588 Base-Backbone interact. energy: -0.017 local terms energy: -161.475873 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -47.375 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -478.527497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.527497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.527497 (E_RNA) where: Base-Base interactions energy: -325.484 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.133 local terms energy: -152.909953 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -465.756972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.756972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.756972 (E_RNA) where: Base-Base interactions energy: -318.451 where: short stacking energy: -141.435 Base-Backbone interact. energy: -0.673 local terms energy: -146.632977 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -437.553808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.553808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.553808 (E_RNA) where: Base-Base interactions energy: -296.031 where: short stacking energy: -142.975 Base-Backbone interact. energy: -0.547 local terms energy: -140.976087 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -41.928 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -439.666928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.666928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.666928 (E_RNA) where: Base-Base interactions energy: -290.906 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.139 local terms energy: -148.621350 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -40.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -409.893679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.893679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.893679 (E_RNA) where: Base-Base interactions energy: -275.541 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.013 local terms energy: -134.339360 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -398.767481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.767481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.767481 (E_RNA) where: Base-Base interactions energy: -271.268 where: short stacking energy: -116.907 Base-Backbone interact. energy: 0.187 local terms energy: -127.686025 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -36.298 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: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -340.630133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.630133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.630133 (E_RNA) where: Base-Base interactions energy: -215.504 where: short stacking energy: -91.777 Base-Backbone interact. energy: 0.981 local terms energy: -126.107075 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -16.134 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: 9, replica: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -152.072507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.072507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.072507 (E_RNA) where: Base-Base interactions energy: -55.848 where: short stacking energy: -40.565 Base-Backbone interact. energy: -0.716 local terms energy: -95.508515 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -145.809010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.809010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.809010 (E_RNA) where: Base-Base interactions energy: -63.795 where: short stacking energy: -57.742 Base-Backbone interact. energy: 2.860 local terms energy: -84.874467 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -507.309780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.309780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.309780 (E_RNA) where: Base-Base interactions energy: -341.077 where: short stacking energy: -146.944 Base-Backbone interact. energy: -0.627 local terms energy: -165.606396 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -481.019138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.019138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.019138 (E_RNA) where: Base-Base interactions energy: -334.194 where: short stacking energy: -143.143 Base-Backbone interact. energy: -0.185 local terms energy: -146.640340 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -37.867 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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -471.723600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.723600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.723600 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -141.597 Base-Backbone interact. energy: -0.101 local terms energy: -149.767034 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -42.115 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: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -448.780920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.780920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.780920 (E_RNA) where: Base-Base interactions energy: -303.812 where: short stacking energy: -132.148 Base-Backbone interact. energy: 1.790 local terms energy: -146.758862 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -416.682777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.682777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.682777 (E_RNA) where: Base-Base interactions energy: -269.489 where: short stacking energy: -118.049 Base-Backbone interact. energy: 0.222 local terms energy: -147.415226 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -37.233 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: 258 Temperature: 1.150000 Total energy: -432.630270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.630270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.630270 (E_RNA) where: Base-Base interactions energy: -287.198 where: short stacking energy: -128.305 Base-Backbone interact. energy: 0.064 local terms energy: -145.495682 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -40.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -423.650747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.650747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.650747 (E_RNA) where: Base-Base interactions energy: -281.275 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.220 local terms energy: -142.155745 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.345 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -311.813486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.813486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.813486 (E_RNA) where: Base-Base interactions energy: -190.457 where: short stacking energy: -73.654 Base-Backbone interact. energy: -0.305 local terms energy: -121.051505 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -17.219 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: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -146.659590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.659590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.659590 (E_RNA) where: Base-Base interactions energy: -64.268 where: short stacking energy: -57.980 Base-Backbone interact. energy: -0.270 local terms energy: -82.121921 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -132.818451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.818451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.818451 (E_RNA) where: Base-Base interactions energy: -51.956 where: short stacking energy: -39.152 Base-Backbone interact. energy: 0.611 local terms energy: -81.473706 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -30.306 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -516.548801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.548801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.548801 (E_RNA) where: Base-Base interactions energy: -352.616 where: short stacking energy: -156.347 Base-Backbone interact. energy: 0.924 local terms energy: -164.856931 where: bonds (distance) C4'-P energy: -34.606 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -44.137 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -491.784117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.784117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.784117 (E_RNA) where: Base-Base interactions energy: -335.177 where: short stacking energy: -144.862 Base-Backbone interact. energy: -0.346 local terms energy: -156.260952 where: bonds (distance) C4'-P energy: -31.972 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -487.415717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.415717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.415717 (E_RNA) where: Base-Base interactions energy: -332.679 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.417 local terms energy: -154.320027 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -43.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -437.087627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.087627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.087627 (E_RNA) where: Base-Base interactions energy: -286.379 where: short stacking energy: -128.477 Base-Backbone interact. energy: 1.122 local terms energy: -151.830662 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -35.289 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -36.387 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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -430.724912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.724912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.724912 (E_RNA) where: Base-Base interactions energy: -281.045 where: short stacking energy: -134.162 Base-Backbone interact. energy: -0.019 local terms energy: -149.661220 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -425.523779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.523779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.523779 (E_RNA) where: Base-Base interactions energy: -285.749 where: short stacking energy: -128.359 Base-Backbone interact. energy: -0.917 local terms energy: -138.858273 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -36.318 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: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -422.250322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.250322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.250322 (E_RNA) where: Base-Base interactions energy: -279.536 where: short stacking energy: -120.727 Base-Backbone interact. energy: -1.440 local terms energy: -141.274757 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -312.728415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.728415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.728415 (E_RNA) where: Base-Base interactions energy: -204.052 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.522 local terms energy: -108.153964 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -210.107584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.107584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.107584 (E_RNA) where: Base-Base interactions energy: -115.180 where: short stacking energy: -68.633 Base-Backbone interact. energy: 0.144 local terms energy: -95.071683 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -118.788974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.788974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.788974 (E_RNA) where: Base-Base interactions energy: -47.907 where: short stacking energy: -38.357 Base-Backbone interact. energy: 0.585 local terms energy: -71.466547 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: 8.530 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: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -485.913209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.913209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.913209 (E_RNA) where: Base-Base interactions energy: -324.656 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.565 local terms energy: -160.692330 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -33.157 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -43.976 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: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -506.165201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.165201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.165201 (E_RNA) where: Base-Base interactions energy: -337.486 where: short stacking energy: -149.663 Base-Backbone interact. energy: -0.199 local terms energy: -168.479965 where: bonds (distance) C4'-P energy: -33.469 bonds (distance) P-C4' energy: -33.638 flat angles C4'-P-C4' energy: -36.124 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -480.903912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.903912 (E_RNA) where: Base-Base interactions energy: -331.719 where: short stacking energy: -137.672 Base-Backbone interact. energy: -0.566 local terms energy: -148.619072 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -445.734431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.734431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.734431 (E_RNA) where: Base-Base interactions energy: -298.703 where: short stacking energy: -127.220 Base-Backbone interact. energy: -0.130 local terms energy: -146.901234 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -434.891279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.891279 (E_RNA) where: Base-Base interactions energy: -294.872 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.210 local terms energy: -139.808457 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -411.453887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.453887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.453887 (E_RNA) where: Base-Base interactions energy: -273.046 where: short stacking energy: -126.526 Base-Backbone interact. energy: -1.448 local terms energy: -136.960718 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -35.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -409.001903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.001903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.001903 (E_RNA) where: Base-Base interactions energy: -270.706 where: short stacking energy: -103.592 Base-Backbone interact. energy: -0.259 local terms energy: -138.037327 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -366.709166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.709166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.709166 (E_RNA) where: Base-Base interactions energy: -242.188 where: short stacking energy: -101.734 Base-Backbone interact. energy: -0.025 local terms energy: -124.496296 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -21.396 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: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -157.589916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.589916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.589916 (E_RNA) where: Base-Base interactions energy: -56.750 where: short stacking energy: -35.414 Base-Backbone interact. energy: -0.632 local terms energy: -100.207868 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -133.494496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.494496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.494496 (E_RNA) where: Base-Base interactions energy: -40.229 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.267 local terms energy: -92.999082 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -0.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -490.142097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.142097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.142097 (E_RNA) where: Base-Base interactions energy: -334.428 where: short stacking energy: -142.334 Base-Backbone interact. energy: -0.631 local terms energy: -155.083440 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -496.483932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.483932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.483932 (E_RNA) where: Base-Base interactions energy: -335.882 where: short stacking energy: -150.764 Base-Backbone interact. energy: 0.632 local terms energy: -161.233643 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -45.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -484.647549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.647549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.647549 (E_RNA) where: Base-Base interactions energy: -326.606 where: short stacking energy: -140.751 Base-Backbone interact. energy: -1.071 local terms energy: -156.970402 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -454.285229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.285229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.285229 (E_RNA) where: Base-Base interactions energy: -310.928 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.288 local terms energy: -143.069556 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -450.304574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.304574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.304574 (E_RNA) where: Base-Base interactions energy: -306.210 where: short stacking energy: -134.808 Base-Backbone interact. energy: -0.564 local terms energy: -143.530657 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -41.634 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -422.203271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.203271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.203271 (E_RNA) where: Base-Base interactions energy: -279.230 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.538 local terms energy: -142.434749 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -416.637164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.637164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.637164 (E_RNA) where: Base-Base interactions energy: -276.984 where: short stacking energy: -125.811 Base-Backbone interact. energy: -1.355 local terms energy: -138.298101 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -41.385 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: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -371.365061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.365061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.365061 (E_RNA) where: Base-Base interactions energy: -241.354 where: short stacking energy: -109.477 Base-Backbone interact. energy: -0.061 local terms energy: -129.950149 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -29.650 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: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -127.452695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.452695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.452695 (E_RNA) where: Base-Base interactions energy: -39.897 where: short stacking energy: -31.351 Base-Backbone interact. energy: -0.338 local terms energy: -87.217221 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -10.509 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: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -136.294983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.294983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.294983 (E_RNA) where: Base-Base interactions energy: -59.125 where: short stacking energy: -32.684 Base-Backbone interact. energy: -0.662 local terms energy: -76.507920 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: 2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -499.164825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.164825 (E_RNA) where: Base-Base interactions energy: -353.416 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.077 local terms energy: -145.671018 where: bonds (distance) C4'-P energy: -30.922 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -485.128378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.128378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.128378 (E_RNA) where: Base-Base interactions energy: -322.232 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.469 local terms energy: -162.428031 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -43.338 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: 262 Temperature: 1.000000 Total energy: -465.921072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.921072 (E_RNA) where: Base-Base interactions energy: -318.316 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.843 local terms energy: -146.762194 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -42.950 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: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -468.021533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.021533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.021533 (E_RNA) where: Base-Base interactions energy: -334.285 where: short stacking energy: -135.853 Base-Backbone interact. energy: -0.355 local terms energy: -133.382228 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -439.380771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.380771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.380771 (E_RNA) where: Base-Base interactions energy: -307.841 where: short stacking energy: -127.197 Base-Backbone interact. energy: -0.161 local terms energy: -131.378258 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -411.961929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.961929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.961929 (E_RNA) where: Base-Base interactions energy: -290.546 where: short stacking energy: -111.387 Base-Backbone interact. energy: -0.516 local terms energy: -120.900512 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -12.888 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -405.432248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.432248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.432248 (E_RNA) where: Base-Base interactions energy: -259.063 where: short stacking energy: -116.975 Base-Backbone interact. energy: 0.355 local terms energy: -146.723767 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -41.730 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: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -326.758397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.758397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.758397 (E_RNA) where: Base-Base interactions energy: -198.966 where: short stacking energy: -97.023 Base-Backbone interact. energy: -1.144 local terms energy: -126.648034 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -17.146 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: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -140.040862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.040862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.040862 (E_RNA) where: Base-Base interactions energy: -49.293 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.591 local terms energy: -90.156121 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -146.874120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.874120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.874120 (E_RNA) where: Base-Base interactions energy: -51.068 where: short stacking energy: -37.334 Base-Backbone interact. energy: 1.024 local terms energy: -96.830023 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -506.918934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.918934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.918934 (E_RNA) where: Base-Base interactions energy: -347.466 where: short stacking energy: -151.543 Base-Backbone interact. energy: -0.027 local terms energy: -159.425600 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -37.107 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -44.872 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: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -484.773606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.773606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.773606 (E_RNA) where: Base-Base interactions energy: -330.053 where: short stacking energy: -140.309 Base-Backbone interact. energy: -0.797 local terms energy: -153.923361 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -34.418 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -42.207 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -468.028824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.028824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.028824 (E_RNA) where: Base-Base interactions energy: -309.068 where: short stacking energy: -141.421 Base-Backbone interact. energy: -0.091 local terms energy: -158.870471 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -42.952 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: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -476.130721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.130721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.130721 (E_RNA) where: Base-Base interactions energy: -323.111 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.690 local terms energy: -152.329695 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -45.503 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -451.986106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.986106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.986106 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -133.719 Base-Backbone interact. energy: 0.447 local terms energy: -150.548910 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -404.673102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.673102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.673102 (E_RNA) where: Base-Base interactions energy: -274.402 where: short stacking energy: -129.466 Base-Backbone interact. energy: 0.870 local terms energy: -131.141513 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -36.576 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -415.529753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.529753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.529753 (E_RNA) where: Base-Base interactions energy: -269.562 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.260 local terms energy: -145.707855 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -336.844168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.844168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.844168 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.185 local terms energy: -120.211901 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -136.992152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.992152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.992152 (E_RNA) where: Base-Base interactions energy: -44.193 where: short stacking energy: -34.809 Base-Backbone interact. energy: -0.479 local terms energy: -92.319569 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: 2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -138.389865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.389865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.389865 (E_RNA) where: Base-Base interactions energy: -63.426 where: short stacking energy: -42.032 Base-Backbone interact. energy: -1.762 local terms energy: -73.202187 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -2.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -497.730942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.730942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730942 (E_RNA) where: Base-Base interactions energy: -343.196 where: short stacking energy: -146.275 Base-Backbone interact. energy: -0.085 local terms energy: -154.449952 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -486.901034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.901034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.901034 (E_RNA) where: Base-Base interactions energy: -331.605 where: short stacking energy: -140.210 Base-Backbone interact. energy: -0.141 local terms energy: -155.154701 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -43.504 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: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -483.268404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.268404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.268404 (E_RNA) where: Base-Base interactions energy: -329.653 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.484 local terms energy: -153.131038 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -449.416725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.416725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.416725 (E_RNA) where: Base-Base interactions energy: -319.386 where: short stacking energy: -122.648 Base-Backbone interact. energy: 4.274 local terms energy: -134.304585 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -32.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -423.103403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.103403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.103403 (E_RNA) where: Base-Base interactions energy: -280.509 where: short stacking energy: -127.284 Base-Backbone interact. energy: -0.232 local terms energy: -142.361939 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -393.855786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.855786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.855786 (E_RNA) where: Base-Base interactions energy: -268.425 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.291 local terms energy: -125.139874 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -30.322 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -386.453574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453574 (E_RNA) where: Base-Base interactions energy: -266.153 where: short stacking energy: -107.209 Base-Backbone interact. energy: -0.289 local terms energy: -120.011702 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -19.486 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: 8, replica: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -328.306703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.306703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.306703 (E_RNA) where: Base-Base interactions energy: -212.538 where: short stacking energy: -88.878 Base-Backbone interact. energy: 2.506 local terms energy: -118.274808 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -148.869663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.869663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.869663 (E_RNA) where: Base-Base interactions energy: -47.408 where: short stacking energy: -34.854 Base-Backbone interact. energy: -0.927 local terms energy: -100.534903 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -148.368747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.368747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.368747 (E_RNA) where: Base-Base interactions energy: -50.438 where: short stacking energy: -45.810 Base-Backbone interact. energy: -0.086 local terms energy: -97.844388 where: bonds (distance) C4'-P energy: -31.959 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -7.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -502.308888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.308888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.308888 (E_RNA) where: Base-Base interactions energy: -345.736 where: short stacking energy: -153.457 Base-Backbone interact. energy: -0.291 local terms energy: -156.281880 where: bonds (distance) C4'-P energy: -32.261 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -43.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -485.786074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.786074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.786074 (E_RNA) where: Base-Base interactions energy: -330.853 where: short stacking energy: -141.733 Base-Backbone interact. energy: -0.772 local terms energy: -154.161016 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -45.376 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -473.974710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.974710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.974710 (E_RNA) where: Base-Base interactions energy: -314.655 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.543 local terms energy: -158.776891 where: bonds (distance) C4'-P energy: -33.179 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -40.424 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: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -446.006678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.006678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.006678 (E_RNA) where: Base-Base interactions energy: -302.786 where: short stacking energy: -136.671 Base-Backbone interact. energy: 0.049 local terms energy: -143.269720 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -42.276 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: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -435.823070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.823070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.823070 (E_RNA) where: Base-Base interactions energy: -287.477 where: short stacking energy: -126.870 Base-Backbone interact. energy: -1.223 local terms energy: -147.123306 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.759 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: 265 Temperature: 1.150000 Total energy: -434.973559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.973559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.973559 (E_RNA) where: Base-Base interactions energy: -288.847 where: short stacking energy: -129.174 Base-Backbone interact. energy: 1.017 local terms energy: -147.143697 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -41.995 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -427.655672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.655672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.655672 (E_RNA) where: Base-Base interactions energy: -298.978 where: short stacking energy: -116.790 Base-Backbone interact. energy: -0.330 local terms energy: -128.347645 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -34.939 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: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -366.038548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.038548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.038548 (E_RNA) where: Base-Base interactions energy: -237.749 where: short stacking energy: -105.075 Base-Backbone interact. energy: -0.095 local terms energy: -128.194319 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.700 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: 9, replica: 10 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -152.579578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.579578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.579578 (E_RNA) where: Base-Base interactions energy: -55.615 where: short stacking energy: -41.415 Base-Backbone interact. energy: 2.163 local terms energy: -99.127086 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -4.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -136.857792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.857792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.857792 (E_RNA) where: Base-Base interactions energy: -49.072 where: short stacking energy: -43.856 Base-Backbone interact. energy: -0.351 local terms energy: -87.434822 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -32.489 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: 1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -506.686573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.686573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.686573 (E_RNA) where: Base-Base interactions energy: -336.553 where: short stacking energy: -151.492 Base-Backbone interact. energy: 0.199 local terms energy: -170.333019 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -47.440 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: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -474.779170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.779170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.779170 (E_RNA) where: Base-Base interactions energy: -313.940 where: short stacking energy: -134.011 Base-Backbone interact. energy: -0.778 local terms energy: -160.061347 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -24.114 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -449.944623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.944623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.944623 (E_RNA) where: Base-Base interactions energy: -304.589 where: short stacking energy: -134.346 Base-Backbone interact. energy: -0.295 local terms energy: -145.060967 where: bonds (distance) C4'-P energy: -31.388 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -44.278 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: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -458.103765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.103765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.103765 (E_RNA) where: Base-Base interactions energy: -320.407 where: short stacking energy: -130.944 Base-Backbone interact. energy: -0.208 local terms energy: -137.488396 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -441.881662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.881662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.881662 (E_RNA) where: Base-Base interactions energy: -289.397 where: short stacking energy: -127.960 Base-Backbone interact. energy: -1.175 local terms energy: -151.309356 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -44.947 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: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -435.966452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.966452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.966452 (E_RNA) where: Base-Base interactions energy: -288.971 where: short stacking energy: -124.639 Base-Backbone interact. energy: 0.492 local terms energy: -147.487980 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -385.654660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.654660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.654660 (E_RNA) where: Base-Base interactions energy: -256.819 where: short stacking energy: -110.330 Base-Backbone interact. energy: -0.826 local terms energy: -128.009212 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -34.477 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: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -322.680026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.680026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.680026 (E_RNA) where: Base-Base interactions energy: -189.225 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.244 local terms energy: -133.210432 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -34.977 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -19.388 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: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -145.380491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.380491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.380491 (E_RNA) where: Base-Base interactions energy: -44.410 where: short stacking energy: -41.613 Base-Backbone interact. energy: -0.128 local terms energy: -100.842494 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -26.200 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -2.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -132.295997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.295997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.295997 (E_RNA) where: Base-Base interactions energy: -44.497 where: short stacking energy: -39.690 Base-Backbone interact. energy: -0.557 local terms energy: -87.242013 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: 1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -510.028381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.028381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.028381 (E_RNA) where: Base-Base interactions energy: -342.010 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.006 local terms energy: -168.012545 where: bonds (distance) C4'-P energy: -30.650 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -35.626 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -45.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -484.921154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.921154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.921154 (E_RNA) where: Base-Base interactions energy: -326.791 where: short stacking energy: -142.455 Base-Backbone interact. energy: -0.132 local terms energy: -157.998937 where: bonds (distance) C4'-P energy: -33.476 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -42.319 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: 267 Temperature: 1.000000 Total energy: -458.450254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.450254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450254 (E_RNA) where: Base-Base interactions energy: -305.505 where: short stacking energy: -137.228 Base-Backbone interact. energy: -0.109 local terms energy: -152.836766 where: bonds (distance) C4'-P energy: -31.236 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -457.603838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.603838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.603838 (E_RNA) where: Base-Base interactions energy: -307.508 where: short stacking energy: -122.102 Base-Backbone interact. energy: -0.438 local terms energy: -149.657991 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -38.329 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: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -415.137677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.137677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.137677 (E_RNA) where: Base-Base interactions energy: -273.185 where: short stacking energy: -126.576 Base-Backbone interact. energy: -0.184 local terms energy: -141.768119 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -37.546 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: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -415.596864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.596864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.596864 (E_RNA) where: Base-Base interactions energy: -270.100 where: short stacking energy: -122.869 Base-Backbone interact. energy: 0.034 local terms energy: -145.531821 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -388.829173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.829173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.829173 (E_RNA) where: Base-Base interactions energy: -261.558 where: short stacking energy: -106.712 Base-Backbone interact. energy: -0.676 local terms energy: -126.594188 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -337.393153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.393153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.393153 (E_RNA) where: Base-Base interactions energy: -210.003 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.571 local terms energy: -126.819519 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -144.700699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.700699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.700699 (E_RNA) where: Base-Base interactions energy: -54.729 where: short stacking energy: -50.507 Base-Backbone interact. energy: -1.060 local terms energy: -88.911560 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -146.418656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.418656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.418656 (E_RNA) where: Base-Base interactions energy: -66.898 where: short stacking energy: -44.183 Base-Backbone interact. energy: -1.304 local terms energy: -78.216625 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -509.674983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.674983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.674983 (E_RNA) where: Base-Base interactions energy: -344.365 where: short stacking energy: -147.476 Base-Backbone interact. energy: -0.068 local terms energy: -165.241094 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -45.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -483.571361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.571361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.571361 (E_RNA) where: Base-Base interactions energy: -336.121 where: short stacking energy: -140.799 Base-Backbone interact. energy: -0.494 local terms energy: -146.955927 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -41.626 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: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -469.729468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.729468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.729468 (E_RNA) where: Base-Base interactions energy: -324.062 where: short stacking energy: -142.730 Base-Backbone interact. energy: 1.391 local terms energy: -147.058515 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -439.875195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.875195 (E_RNA) where: Base-Base interactions energy: -309.785 where: short stacking energy: -130.613 Base-Backbone interact. energy: 0.513 local terms energy: -130.602382 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -429.792179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.792179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.792179 (E_RNA) where: Base-Base interactions energy: -286.103 where: short stacking energy: -122.253 Base-Backbone interact. energy: -0.415 local terms energy: -143.273841 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -415.727634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.727634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.727634 (E_RNA) where: Base-Base interactions energy: -278.377 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.160 local terms energy: -137.190717 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -29.623 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: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -399.060654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.060654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.060654 (E_RNA) where: Base-Base interactions energy: -266.564 where: short stacking energy: -116.465 Base-Backbone interact. energy: 0.521 local terms energy: -133.016988 where: bonds (distance) C4'-P energy: -29.817 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -355.126476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.126476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.126476 (E_RNA) where: Base-Base interactions energy: -231.067 where: short stacking energy: -91.970 Base-Backbone interact. energy: -1.033 local terms energy: -123.025762 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -25.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -145.429155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.429155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.429155 (E_RNA) where: Base-Base interactions energy: -59.920 where: short stacking energy: -48.839 Base-Backbone interact. energy: -1.389 local terms energy: -84.120710 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -127.679801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.679801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.679801 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -39.101 Base-Backbone interact. energy: -0.355 local terms energy: -67.977962 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: 6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -507.005848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.005848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.005848 (E_RNA) where: Base-Base interactions energy: -347.794 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.504 local terms energy: -158.707871 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -42.914 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: 6 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -477.941564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.941564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.941564 (E_RNA) where: Base-Base interactions energy: -325.387 where: short stacking energy: -140.406 Base-Backbone interact. energy: -0.162 local terms energy: -152.392457 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -472.323651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.323651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.323651 (E_RNA) where: Base-Base interactions energy: -312.522 where: short stacking energy: -132.149 Base-Backbone interact. energy: 0.117 local terms energy: -159.918077 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -36.672 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -41.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -446.553564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.553564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.553564 (E_RNA) where: Base-Base interactions energy: -300.684 where: short stacking energy: -124.342 Base-Backbone interact. energy: 0.457 local terms energy: -146.325828 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -431.145505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.145505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.145505 (E_RNA) where: Base-Base interactions energy: -293.659 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.970 local terms energy: -136.516918 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -32.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -398.774522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.774522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.774522 (E_RNA) where: Base-Base interactions energy: -269.602 where: short stacking energy: -108.888 Base-Backbone interact. energy: -0.130 local terms energy: -129.042602 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -380.148591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.148591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.148591 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -109.551 Base-Backbone interact. energy: -0.338 local terms energy: -139.949903 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -32.861 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: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -360.751339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.751339 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -101.620 Base-Backbone interact. energy: 0.200 local terms energy: -120.539801 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.191 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: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -150.836756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.836756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.836756 (E_RNA) where: Base-Base interactions energy: -68.936 where: short stacking energy: -39.161 Base-Backbone interact. energy: -0.313 local terms energy: -81.587894 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: 2.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -133.990477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.990477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.990477 (E_RNA) where: Base-Base interactions energy: -48.711 where: short stacking energy: -36.811 Base-Backbone interact. energy: -0.807 local terms energy: -84.472395 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -502.839998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.839998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.839998 (E_RNA) where: Base-Base interactions energy: -341.560 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.748 local terms energy: -160.532049 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -44.661 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: 2, replica: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -485.626649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.626649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.626649 (E_RNA) where: Base-Base interactions energy: -323.024 where: short stacking energy: -138.719 Base-Backbone interact. energy: 0.697 local terms energy: -163.300028 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -45.096 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: 270 Temperature: 1.000000 Total energy: -472.401360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.401360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.401360 (E_RNA) where: Base-Base interactions energy: -312.129 where: short stacking energy: -131.070 Base-Backbone interact. energy: 0.725 local terms energy: -160.996602 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -29.325 tors. eta vs tors. theta energy: -41.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -444.407300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.407300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.407300 (E_RNA) where: Base-Base interactions energy: -310.984 where: short stacking energy: -136.706 Base-Backbone interact. energy: -0.402 local terms energy: -133.021145 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -442.067320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.067320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.067320 (E_RNA) where: Base-Base interactions energy: -302.824 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.253 local terms energy: -138.990386 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -38.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -415.226987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.226987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.226987 (E_RNA) where: Base-Base interactions energy: -274.338 where: short stacking energy: -109.695 Base-Backbone interact. energy: -0.317 local terms energy: -140.572082 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -33.690 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: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -383.720083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720083 (E_RNA) where: Base-Base interactions energy: -254.068 where: short stacking energy: -118.264 Base-Backbone interact. energy: 0.868 local terms energy: -130.519790 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -16.772 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: 8, replica: 3 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -340.219366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.219366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.219366 (E_RNA) where: Base-Base interactions energy: -221.239 where: short stacking energy: -105.190 Base-Backbone interact. energy: -0.212 local terms energy: -118.767797 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -22.034 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: 270 Temperature: 1.300000 Total energy: -148.271245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.271245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.271245 (E_RNA) where: Base-Base interactions energy: -60.560 where: short stacking energy: -43.427 Base-Backbone interact. energy: 2.053 local terms energy: -89.764287 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -20.759 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: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -144.402574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.402574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.402574 (E_RNA) where: Base-Base interactions energy: -52.537 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.551 local terms energy: -91.314874 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -2.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -507.808500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.808500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.808500 (E_RNA) where: Base-Base interactions energy: -346.724 where: short stacking energy: -150.576 Base-Backbone interact. energy: 0.458 local terms energy: -161.542797 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -44.579 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: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -490.658418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.658418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.658418 (E_RNA) where: Base-Base interactions energy: -328.012 where: short stacking energy: -135.973 Base-Backbone interact. energy: -0.594 local terms energy: -162.052386 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -33.280 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -466.848305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.848305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.848305 (E_RNA) where: Base-Base interactions energy: -309.824 where: short stacking energy: -122.870 Base-Backbone interact. energy: 0.769 local terms energy: -157.793102 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -455.572480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.572480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.572480 (E_RNA) where: Base-Base interactions energy: -312.018 where: short stacking energy: -133.025 Base-Backbone interact. energy: -0.781 local terms energy: -142.773172 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -425.456807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.456807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.456807 (E_RNA) where: Base-Base interactions energy: -282.560 where: short stacking energy: -124.661 Base-Backbone interact. energy: -0.772 local terms energy: -142.125082 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -39.837 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: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -409.928817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.928817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.928817 (E_RNA) where: Base-Base interactions energy: -279.166 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.171 local terms energy: -130.592352 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -393.196293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.196293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.196293 (E_RNA) where: Base-Base interactions energy: -254.590 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.307 local terms energy: -138.299784 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -365.575811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.575811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.575811 (E_RNA) where: Base-Base interactions energy: -231.982 where: short stacking energy: -102.748 Base-Backbone interact. energy: -0.134 local terms energy: -133.460100 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -139.751801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.751801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.751801 (E_RNA) where: Base-Base interactions energy: -41.273 where: short stacking energy: -37.862 Base-Backbone interact. energy: -2.223 local terms energy: -96.255389 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: 0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -143.027442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.027442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.027442 (E_RNA) where: Base-Base interactions energy: -74.024 where: short stacking energy: -46.577 Base-Backbone interact. energy: -0.812 local terms energy: -68.190645 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 2.482 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: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -496.737697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.737697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737697 (E_RNA) where: Base-Base interactions energy: -329.812 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.191 local terms energy: -166.734741 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -48.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -496.413022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.413022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.413022 (E_RNA) where: Base-Base interactions energy: -331.127 where: short stacking energy: -151.464 Base-Backbone interact. energy: -0.357 local terms energy: -164.929289 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -479.171333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.171333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.171333 (E_RNA) where: Base-Base interactions energy: -329.137 where: short stacking energy: -140.825 Base-Backbone interact. energy: -0.651 local terms energy: -149.383610 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -41.632 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: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -435.002306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.002306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.002306 (E_RNA) where: Base-Base interactions energy: -286.758 where: short stacking energy: -135.056 Base-Backbone interact. energy: -0.703 local terms energy: -147.541760 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -436.500190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.500190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.500190 (E_RNA) where: Base-Base interactions energy: -294.443 where: short stacking energy: -130.459 Base-Backbone interact. energy: -0.119 local terms energy: -141.937609 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -40.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -428.460811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.460811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.460811 (E_RNA) where: Base-Base interactions energy: -289.519 where: short stacking energy: -130.450 Base-Backbone interact. energy: 0.641 local terms energy: -139.582670 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -35.815 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: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -377.544191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.544191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.544191 (E_RNA) where: Base-Base interactions energy: -236.915 where: short stacking energy: -114.416 Base-Backbone interact. energy: -1.563 local terms energy: -139.066319 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -22.589 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: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -334.031403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.031403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.031403 (E_RNA) where: Base-Base interactions energy: -208.240 where: short stacking energy: -99.304 Base-Backbone interact. energy: 1.040 local terms energy: -126.831510 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -15.350 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: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -131.950977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.950977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.950977 (E_RNA) where: Base-Base interactions energy: -40.703 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.332 local terms energy: -90.915295 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -130.725703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.725703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.725703 (E_RNA) where: Base-Base interactions energy: -49.773 where: short stacking energy: -27.167 Base-Backbone interact. energy: 0.135 local terms energy: -81.087617 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: 3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -498.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.483707 (E_RNA) where: Base-Base interactions energy: -335.050 where: short stacking energy: -156.027 Base-Backbone interact. energy: -0.287 local terms energy: -163.146612 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -45.990 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: 2, replica: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -501.519034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.519034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.519034 (E_RNA) where: Base-Base interactions energy: -347.782 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.323 local terms energy: -153.413610 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -44.709 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: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -485.543268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.543268 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.447 local terms energy: -151.379451 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -35.397 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -45.142 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: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -417.020050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.020050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.020050 (E_RNA) where: Base-Base interactions energy: -278.336 where: short stacking energy: -134.249 Base-Backbone interact. energy: -0.578 local terms energy: -138.105251 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -434.895132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.895132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.895132 (E_RNA) where: Base-Base interactions energy: -284.563 where: short stacking energy: -131.647 Base-Backbone interact. energy: -0.274 local terms energy: -150.057469 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -454.253800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.253800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.253800 (E_RNA) where: Base-Base interactions energy: -296.727 where: short stacking energy: -125.902 Base-Backbone interact. energy: 0.254 local terms energy: -157.781036 where: bonds (distance) C4'-P energy: -34.726 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -40.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -356.743704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.743704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.743704 (E_RNA) where: Base-Base interactions energy: -230.699 where: short stacking energy: -107.206 Base-Backbone interact. energy: -0.856 local terms energy: -125.188892 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -18.197 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -323.036456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.036456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.036456 (E_RNA) where: Base-Base interactions energy: -200.891 where: short stacking energy: -89.939 Base-Backbone interact. energy: 0.965 local terms energy: -123.109958 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -149.114224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.114224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.114224 (E_RNA) where: Base-Base interactions energy: -49.189 where: short stacking energy: -44.823 Base-Backbone interact. energy: -0.649 local terms energy: -99.276894 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -29.320 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -128.236975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.236975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.236975 (E_RNA) where: Base-Base interactions energy: -45.920 where: short stacking energy: -38.268 Base-Backbone interact. energy: -2.255 local terms energy: -80.061939 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: 8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -501.345288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.345288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.345288 (E_RNA) where: Base-Base interactions energy: -335.970 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.586 local terms energy: -164.789340 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -498.305852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.305852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.305852 (E_RNA) where: Base-Base interactions energy: -342.556 where: short stacking energy: -149.891 Base-Backbone interact. energy: -0.107 local terms energy: -155.643170 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -42.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -473.320631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.320631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.320631 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -139.781 Base-Backbone interact. energy: -0.502 local terms energy: -152.229757 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -423.594622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.594622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.594622 (E_RNA) where: Base-Base interactions energy: -278.058 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.243 local terms energy: -145.293462 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -28.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -429.851828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.851828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.851828 (E_RNA) where: Base-Base interactions energy: -283.378 where: short stacking energy: -123.987 Base-Backbone interact. energy: 0.524 local terms energy: -146.996913 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -41.864 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: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -422.185610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.185610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.185610 (E_RNA) where: Base-Base interactions energy: -285.218 where: short stacking energy: -122.395 Base-Backbone interact. energy: 0.333 local terms energy: -137.300729 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -347.849102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.849102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.849102 (E_RNA) where: Base-Base interactions energy: -228.623 where: short stacking energy: -106.598 Base-Backbone interact. energy: -0.446 local terms energy: -118.780164 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -26.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -377.621246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.621246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.621246 (E_RNA) where: Base-Base interactions energy: -249.349 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.112 local terms energy: -128.160179 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -31.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -153.281069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.281069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.281069 (E_RNA) where: Base-Base interactions energy: -59.738 where: short stacking energy: -52.823 Base-Backbone interact. energy: -0.503 local terms energy: -93.039618 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -7.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -150.143436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.143436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.143436 (E_RNA) where: Base-Base interactions energy: -70.196 where: short stacking energy: -48.383 Base-Backbone interact. energy: 0.024 local terms energy: -79.971944 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -0.046 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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -505.620522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.620522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.620522 (E_RNA) where: Base-Base interactions energy: -342.620 where: short stacking energy: -152.039 Base-Backbone interact. energy: -0.380 local terms energy: -162.620231 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -45.891 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: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -497.816961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.816961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.816961 (E_RNA) where: Base-Base interactions energy: -341.742 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.040 local terms energy: -156.035502 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -41.162 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -473.142752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.142752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.142752 (E_RNA) where: Base-Base interactions energy: -320.372 where: short stacking energy: -138.220 Base-Backbone interact. energy: -0.651 local terms energy: -152.119516 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -419.024794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.024794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.024794 (E_RNA) where: Base-Base interactions energy: -277.963 where: short stacking energy: -122.922 Base-Backbone interact. energy: -1.303 local terms energy: -139.758970 where: bonds (distance) C4'-P energy: -32.131 bonds (distance) P-C4' energy: -33.261 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -14.893 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -435.024127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.024127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.024127 (E_RNA) where: Base-Base interactions energy: -296.839 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.525 local terms energy: -137.660429 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -435.376554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.376554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.376554 (E_RNA) where: Base-Base interactions energy: -299.764 where: short stacking energy: -135.532 Base-Backbone interact. energy: -0.017 local terms energy: -135.595394 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -41.800 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: 2 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -337.509055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.509055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.509055 (E_RNA) where: Base-Base interactions energy: -208.323 where: short stacking energy: -95.903 Base-Backbone interact. energy: -1.372 local terms energy: -127.814217 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -376.470424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.470424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.470424 (E_RNA) where: Base-Base interactions energy: -254.769 where: short stacking energy: -105.397 Base-Backbone interact. energy: 0.965 local terms energy: -122.666722 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -142.632767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.632767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.632767 (E_RNA) where: Base-Base interactions energy: -63.273 where: short stacking energy: -36.831 Base-Backbone interact. energy: -0.410 local terms energy: -78.949160 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -7.777 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -140.917708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.917708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.917708 (E_RNA) where: Base-Base interactions energy: -43.185 where: short stacking energy: -36.959 Base-Backbone interact. energy: -0.637 local terms energy: -97.095854 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -10.285 tors. eta vs tors. theta energy: -4.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -498.494058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.494058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.494058 (E_RNA) where: Base-Base interactions energy: -335.445 where: short stacking energy: -151.663 Base-Backbone interact. energy: -0.034 local terms energy: -163.014320 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -49.294 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: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -505.944446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944446 (E_RNA) where: Base-Base interactions energy: -337.599 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.961 local terms energy: -167.384136 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -36.992 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -471.020453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.020453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.020453 (E_RNA) where: Base-Base interactions energy: -323.426 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.060 local terms energy: -147.534385 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -428.782318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.782318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.782318 (E_RNA) where: Base-Base interactions energy: -291.495 where: short stacking energy: -119.099 Base-Backbone interact. energy: -0.115 local terms energy: -137.173236 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -28.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -446.966137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.966137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.966137 (E_RNA) where: Base-Base interactions energy: -303.904 where: short stacking energy: -112.276 Base-Backbone interact. energy: -1.300 local terms energy: -141.762231 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -35.462 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: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -408.313655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.313655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.313655 (E_RNA) where: Base-Base interactions energy: -280.488 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.160 local terms energy: -127.666644 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -28.467 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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -321.450722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.450722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.450722 (E_RNA) where: Base-Base interactions energy: -191.145 where: short stacking energy: -88.651 Base-Backbone interact. energy: 1.303 local terms energy: -131.608278 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -334.273909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.273909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.273909 (E_RNA) where: Base-Base interactions energy: -201.830 where: short stacking energy: -91.616 Base-Backbone interact. energy: -0.398 local terms energy: -132.046524 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -21.401 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: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -150.364159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.364159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.364159 (E_RNA) where: Base-Base interactions energy: -71.442 where: short stacking energy: -50.799 Base-Backbone interact. energy: -0.281 local terms energy: -78.641397 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: 4.570 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: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -135.617484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.617484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.617484 (E_RNA) where: Base-Base interactions energy: -50.141 where: short stacking energy: -50.227 Base-Backbone interact. energy: -0.455 local terms energy: -85.021218 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -503.693780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.693780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.693780 (E_RNA) where: Base-Base interactions energy: -338.438 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.005 local terms energy: -165.250876 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -34.148 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -45.885 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: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -503.033397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.033397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033397 (E_RNA) where: Base-Base interactions energy: -340.578 where: short stacking energy: -146.255 Base-Backbone interact. energy: 0.693 local terms energy: -163.148521 where: bonds (distance) C4'-P energy: -34.201 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -48.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -480.682194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.682194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.682194 (E_RNA) where: Base-Base interactions energy: -321.819 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.650 local terms energy: -158.213204 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -436.866614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.866614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.866614 (E_RNA) where: Base-Base interactions energy: -295.004 where: short stacking energy: -131.739 Base-Backbone interact. energy: -0.223 local terms energy: -141.639434 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -435.763715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.763715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.763715 (E_RNA) where: Base-Base interactions energy: -287.981 where: short stacking energy: -123.279 Base-Backbone interact. energy: -1.375 local terms energy: -146.407613 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -39.142 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: 277 Temperature: 1.150000 Total energy: -410.412024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.412024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.412024 (E_RNA) where: Base-Base interactions energy: -279.488 where: short stacking energy: -127.339 Base-Backbone interact. energy: -0.542 local terms energy: -130.382108 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -344.752001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.752001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.752001 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.547 local terms energy: -122.827175 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -317.816321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.816321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.816321 (E_RNA) where: Base-Base interactions energy: -196.281 where: short stacking energy: -88.665 Base-Backbone interact. energy: 0.947 local terms energy: -122.483005 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -144.585282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.585282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.585282 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -25.817 Base-Backbone interact. energy: -1.316 local terms energy: -94.052069 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: 7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -140.899616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.899616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.899616 (E_RNA) where: Base-Base interactions energy: -50.206 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.223 local terms energy: -90.471153 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -11.312 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: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -502.152341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.152341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.152341 (E_RNA) where: Base-Base interactions energy: -349.035 where: short stacking energy: -155.613 Base-Backbone interact. energy: -0.382 local terms energy: -152.735694 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -485.545217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.545217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.545217 (E_RNA) where: Base-Base interactions energy: -322.852 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.405 local terms energy: -162.288309 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -38.254 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -429.523994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.523994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.523994 (E_RNA) where: Base-Base interactions energy: -288.798 where: short stacking energy: -114.408 Base-Backbone interact. energy: 0.420 local terms energy: -141.145681 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -463.210813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.210813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.210813 (E_RNA) where: Base-Base interactions energy: -315.783 where: short stacking energy: -137.809 Base-Backbone interact. energy: -0.356 local terms energy: -147.071769 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -42.510 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -438.958722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.958722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.958722 (E_RNA) where: Base-Base interactions energy: -297.802 where: short stacking energy: -131.697 Base-Backbone interact. energy: -1.108 local terms energy: -140.049237 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -403.172021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.172021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.172021 (E_RNA) where: Base-Base interactions energy: -277.916 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.383 local terms energy: -124.872426 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -18.195 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -328.632674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.632674 (E_RNA) where: Base-Base interactions energy: -211.217 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.932 local terms energy: -116.483200 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -19.521 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -319.298411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.298411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.298411 (E_RNA) where: Base-Base interactions energy: -200.028 where: short stacking energy: -87.232 Base-Backbone interact. energy: 0.584 local terms energy: -119.854318 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -25.253 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -156.038748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.038748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.038748 (E_RNA) where: Base-Base interactions energy: -64.564 where: short stacking energy: -48.850 Base-Backbone interact. energy: -0.421 local terms energy: -91.053720 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -10.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -122.539311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.539311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.539311 (E_RNA) where: Base-Base interactions energy: -40.879 where: short stacking energy: -36.979 Base-Backbone interact. energy: -1.207 local terms energy: -80.453844 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: 4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -505.432451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.432451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.432451 (E_RNA) where: Base-Base interactions energy: -342.476 where: short stacking energy: -143.010 Base-Backbone interact. energy: -0.252 local terms energy: -162.704832 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -44.863 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: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -503.318246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.318246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318246 (E_RNA) where: Base-Base interactions energy: -341.444 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.219 local terms energy: -161.656027 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -26.709 tors. eta vs tors. theta energy: -47.473 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: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -440.822181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.822181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.822181 (E_RNA) where: Base-Base interactions energy: -300.888 where: short stacking energy: -131.883 Base-Backbone interact. energy: -0.384 local terms energy: -139.550282 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -465.072112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.072112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.072112 (E_RNA) where: Base-Base interactions energy: -313.139 where: short stacking energy: -134.480 Base-Backbone interact. energy: -0.289 local terms energy: -151.644820 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -41.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -431.078720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.078720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078720 (E_RNA) where: Base-Base interactions energy: -294.110 where: short stacking energy: -132.558 Base-Backbone interact. energy: -0.864 local terms energy: -136.104382 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -353.987931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.987931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.987931 (E_RNA) where: Base-Base interactions energy: -227.540 where: short stacking energy: -103.632 Base-Backbone interact. energy: -1.395 local terms energy: -125.052719 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -19.682 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: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -401.841404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.841404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.841404 (E_RNA) where: Base-Base interactions energy: -268.556 where: short stacking energy: -109.794 Base-Backbone interact. energy: 0.394 local terms energy: -133.679536 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -336.876109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.876109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.876109 (E_RNA) where: Base-Base interactions energy: -219.041 where: short stacking energy: -98.643 Base-Backbone interact. energy: -0.185 local terms energy: -117.650249 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -13.780 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: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -139.889504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.889504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.889504 (E_RNA) where: Base-Base interactions energy: -47.232 where: short stacking energy: -37.131 Base-Backbone interact. energy: -0.229 local terms energy: -92.429227 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -137.369265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.369265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.369265 (E_RNA) where: Base-Base interactions energy: -50.136 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.662 local terms energy: -86.571146 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: 5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -509.960037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.960037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.960037 (E_RNA) where: Base-Base interactions energy: -348.802 where: short stacking energy: -152.598 Base-Backbone interact. energy: -0.101 local terms energy: -161.057556 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -487.542581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.542581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.542581 (E_RNA) where: Base-Base interactions energy: -335.664 where: short stacking energy: -146.612 Base-Backbone interact. energy: -1.051 local terms energy: -150.827770 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -30.870 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -43.084 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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -484.036990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.036990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.036990 (E_RNA) where: Base-Base interactions energy: -323.566 where: short stacking energy: -138.637 Base-Backbone interact. energy: -0.703 local terms energy: -159.767256 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -428.137825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.137825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.137825 (E_RNA) where: Base-Base interactions energy: -293.570 where: short stacking energy: -116.581 Base-Backbone interact. energy: 0.096 local terms energy: -134.663196 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -20.372 flat angles P-C4'-P energy: -23.254 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -410.122603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.122603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.122603 (E_RNA) where: Base-Base interactions energy: -272.645 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.067 local terms energy: -137.410329 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -351.942307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.942307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.942307 (E_RNA) where: Base-Base interactions energy: -217.060 where: short stacking energy: -96.911 Base-Backbone interact. energy: -0.920 local terms energy: -133.962456 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -27.609 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: 280 Temperature: 1.200000 Total energy: -338.673602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.673602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.673602 (E_RNA) where: Base-Base interactions energy: -212.446 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.119 local terms energy: -126.108592 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -30.092 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.077 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -376.405988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.405988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.405988 (E_RNA) where: Base-Base interactions energy: -259.886 where: short stacking energy: -104.541 Base-Backbone interact. energy: -0.280 local terms energy: -116.239419 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -150.480604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.480604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.480604 (E_RNA) where: Base-Base interactions energy: -66.691 where: short stacking energy: -42.588 Base-Backbone interact. energy: -0.419 local terms energy: -83.370101 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: 3.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -141.838755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.838755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.838755 (E_RNA) where: Base-Base interactions energy: -53.136 where: short stacking energy: -51.276 Base-Backbone interact. energy: -0.254 local terms energy: -88.448499 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -7.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -499.762999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.762999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.762999 (E_RNA) where: Base-Base interactions energy: -339.883 where: short stacking energy: -154.844 Base-Backbone interact. energy: -0.131 local terms energy: -159.748536 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -45.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -489.732160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.732160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.732160 (E_RNA) where: Base-Base interactions energy: -335.529 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.072 local terms energy: -154.131343 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -475.239379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.239379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.239379 (E_RNA) where: Base-Base interactions energy: -317.561 where: short stacking energy: -144.725 Base-Backbone interact. energy: -0.072 local terms energy: -157.605920 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -43.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -435.091449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.091449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.091449 (E_RNA) where: Base-Base interactions energy: -292.463 where: short stacking energy: -123.255 Base-Backbone interact. energy: -0.378 local terms energy: -142.249989 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -429.421388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.421388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.421388 (E_RNA) where: Base-Base interactions energy: -293.017 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.425 local terms energy: -135.978852 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -30.476 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -32.085 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: 281 Temperature: 1.150000 Total energy: -350.155754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.155754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.155754 (E_RNA) where: Base-Base interactions energy: -218.736 where: short stacking energy: -97.970 Base-Backbone interact. energy: -0.436 local terms energy: -130.983516 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -341.638431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.638431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.638431 (E_RNA) where: Base-Base interactions energy: -223.263 where: short stacking energy: -100.793 Base-Backbone interact. energy: -0.587 local terms energy: -117.788371 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -393.309490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.309490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.309490 (E_RNA) where: Base-Base interactions energy: -260.425 where: short stacking energy: -115.541 Base-Backbone interact. energy: -0.424 local terms energy: -132.459855 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -146.433521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.433521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.433521 (E_RNA) where: Base-Base interactions energy: -72.653 where: short stacking energy: -53.875 Base-Backbone interact. energy: -1.752 local terms energy: -72.027587 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -159.425581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.425581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.425581 (E_RNA) where: Base-Base interactions energy: -61.584 where: short stacking energy: -58.981 Base-Backbone interact. energy: -0.137 local terms energy: -97.704536 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -10.877 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: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -504.057887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.057887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.057887 (E_RNA) where: Base-Base interactions energy: -341.662 where: short stacking energy: -147.922 Base-Backbone interact. energy: -0.416 local terms energy: -161.980090 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -27.125 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -485.597011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.597011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.597011 (E_RNA) where: Base-Base interactions energy: -327.407 where: short stacking energy: -136.445 Base-Backbone interact. energy: -0.476 local terms energy: -157.714010 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -37.137 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -467.484414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.484414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.484414 (E_RNA) where: Base-Base interactions energy: -318.500 where: short stacking energy: -137.087 Base-Backbone interact. energy: 0.142 local terms energy: -149.126645 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -469.156672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.156672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.156672 (E_RNA) where: Base-Base interactions energy: -317.484 where: short stacking energy: -134.664 Base-Backbone interact. energy: -0.545 local terms energy: -151.127520 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -42.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -369.871974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.871974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.871974 (E_RNA) where: Base-Base interactions energy: -237.881 where: short stacking energy: -112.673 Base-Backbone interact. energy: 5.629 local terms energy: -137.620312 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -425.326918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.326918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.326918 (E_RNA) where: Base-Base interactions energy: -281.891 where: short stacking energy: -110.691 Base-Backbone interact. energy: 0.884 local terms energy: -144.319204 where: bonds (distance) C4'-P energy: -34.038 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -415.789973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.789973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.789973 (E_RNA) where: Base-Base interactions energy: -276.746 where: short stacking energy: -115.801 Base-Backbone interact. energy: -0.228 local terms energy: -138.816712 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -300.813300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.813300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.813300 (E_RNA) where: Base-Base interactions energy: -173.614 where: short stacking energy: -79.331 Base-Backbone interact. energy: -1.106 local terms energy: -126.093278 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -20.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -147.232799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.232799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.232799 (E_RNA) where: Base-Base interactions energy: -57.302 where: short stacking energy: -56.575 Base-Backbone interact. energy: -0.485 local terms energy: -89.445280 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -127.542842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.542842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.542842 (E_RNA) where: Base-Base interactions energy: -43.159 where: short stacking energy: -38.356 Base-Backbone interact. energy: -0.175 local terms energy: -84.208625 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: 6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -496.120301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.120301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.120301 (E_RNA) where: Base-Base interactions energy: -347.268 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.365 local terms energy: -148.487280 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -464.158323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.158323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.158323 (E_RNA) where: Base-Base interactions energy: -314.608 where: short stacking energy: -126.036 Base-Backbone interact. energy: 0.243 local terms energy: -149.793599 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -36.399 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: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -472.790496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.790496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.790496 (E_RNA) where: Base-Base interactions energy: -325.016 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.349 local terms energy: -147.424849 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -44.987 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -459.621483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.621483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.621483 (E_RNA) where: Base-Base interactions energy: -302.145 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.013 local terms energy: -157.463738 where: bonds (distance) C4'-P energy: -33.583 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -369.443127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.443127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.443127 (E_RNA) where: Base-Base interactions energy: -225.980 where: short stacking energy: -111.972 Base-Backbone interact. energy: -0.129 local terms energy: -143.333754 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -434.505427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.505427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.505427 (E_RNA) where: Base-Base interactions energy: -289.710 where: short stacking energy: -127.215 Base-Backbone interact. energy: 0.131 local terms energy: -144.926685 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.118 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: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -390.104974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.104974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.104974 (E_RNA) where: Base-Base interactions energy: -253.714 where: short stacking energy: -117.135 Base-Backbone interact. energy: 1.433 local terms energy: -137.823396 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -333.118360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.118360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.118360 (E_RNA) where: Base-Base interactions energy: -200.715 where: short stacking energy: -93.172 Base-Backbone interact. energy: -0.424 local terms energy: -131.979709 where: bonds (distance) C4'-P energy: -33.165 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -15.070 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -154.401765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.401765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.401765 (E_RNA) where: Base-Base interactions energy: -63.207 where: short stacking energy: -50.228 Base-Backbone interact. energy: -1.480 local terms energy: -89.714258 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -135.080480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.080480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.080480 (E_RNA) where: Base-Base interactions energy: -42.244 where: short stacking energy: -30.196 Base-Backbone interact. energy: -1.169 local terms energy: -91.667749 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -2.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -511.250743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.250743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.250743 (E_RNA) where: Base-Base interactions energy: -348.093 where: short stacking energy: -153.722 Base-Backbone interact. energy: -0.287 local terms energy: -162.869813 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -465.373403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.373403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.373403 (E_RNA) where: Base-Base interactions energy: -307.073 where: short stacking energy: -140.755 Base-Backbone interact. energy: -0.262 local terms energy: -158.038832 where: bonds (distance) C4'-P energy: -31.113 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -43.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -476.250356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.250356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.250356 (E_RNA) where: Base-Base interactions energy: -327.732 where: short stacking energy: -137.517 Base-Backbone interact. energy: 0.629 local terms energy: -149.147587 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -41.163 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: 284 Temperature: 1.050000 Total energy: -465.637498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.637498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.637498 (E_RNA) where: Base-Base interactions energy: -312.951 where: short stacking energy: -132.920 Base-Backbone interact. energy: -0.058 local terms energy: -152.628550 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -45.452 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -449.824660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.824660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.824660 (E_RNA) where: Base-Base interactions energy: -295.393 where: short stacking energy: -124.320 Base-Backbone interact. energy: 0.188 local terms energy: -154.618893 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -32.850 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -356.321513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.321513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.321513 (E_RNA) where: Base-Base interactions energy: -227.070 where: short stacking energy: -96.864 Base-Backbone interact. energy: -0.459 local terms energy: -128.792237 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -24.281 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -349.966640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.966640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.966640 (E_RNA) where: Base-Base interactions energy: -216.040 where: short stacking energy: -104.270 Base-Backbone interact. energy: 0.665 local terms energy: -134.592155 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -28.094 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -313.320051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.320051 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -90.089 Base-Backbone interact. energy: -0.475 local terms energy: -119.685744 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -138.291852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.291852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.291852 (E_RNA) where: Base-Base interactions energy: -49.753 where: short stacking energy: -46.995 Base-Backbone interact. energy: -0.746 local terms energy: -87.792220 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: 0.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -148.045584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.045584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.045584 (E_RNA) where: Base-Base interactions energy: -57.340 where: short stacking energy: -46.975 Base-Backbone interact. energy: -0.938 local terms energy: -89.766719 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -508.486660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.486660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486660 (E_RNA) where: Base-Base interactions energy: -348.558 where: short stacking energy: -148.248 Base-Backbone interact. energy: 1.063 local terms energy: -160.991503 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -41.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -478.091236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.091236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.091236 (E_RNA) where: Base-Base interactions energy: -331.883 where: short stacking energy: -141.200 Base-Backbone interact. energy: -0.341 local terms energy: -145.867276 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -43.584 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: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -459.143202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.143202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.143202 (E_RNA) where: Base-Base interactions energy: -312.379 where: short stacking energy: -130.773 Base-Backbone interact. energy: -0.403 local terms energy: -146.361283 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -39.593 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: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -474.532387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.532387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.532387 (E_RNA) where: Base-Base interactions energy: -314.830 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.243 local terms energy: -159.460096 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -427.977920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.977920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.977920 (E_RNA) where: Base-Base interactions energy: -291.513 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.375 local terms energy: -136.090139 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -383.684345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.684345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.684345 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -114.684 Base-Backbone interact. energy: 0.740 local terms energy: -128.160061 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -334.427990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.427990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.427990 (E_RNA) where: Base-Base interactions energy: -202.417 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.719 local terms energy: -131.291188 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -317.651260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.651260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.651260 (E_RNA) where: Base-Base interactions energy: -195.729 where: short stacking energy: -94.505 Base-Backbone interact. energy: 0.144 local terms energy: -122.066518 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -23.854 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: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -132.841372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.841372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.841372 (E_RNA) where: Base-Base interactions energy: -51.403 where: short stacking energy: -39.608 Base-Backbone interact. energy: -1.321 local terms energy: -80.117304 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: 2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -154.410502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.410502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.410502 (E_RNA) where: Base-Base interactions energy: -56.384 where: short stacking energy: -43.567 Base-Backbone interact. energy: -0.474 local terms energy: -97.552970 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -6.391 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: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -505.303637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.303637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.303637 (E_RNA) where: Base-Base interactions energy: -346.084 where: short stacking energy: -156.217 Base-Backbone interact. energy: -0.201 local terms energy: -159.019094 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.247 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -480.639684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.639684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.639684 (E_RNA) where: Base-Base interactions energy: -333.270 where: short stacking energy: -137.125 Base-Backbone interact. energy: -1.038 local terms energy: -146.331676 where: bonds (distance) C4'-P energy: -31.337 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -483.933510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.933510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.933510 (E_RNA) where: Base-Base interactions energy: -323.101 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.668 local terms energy: -160.164429 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -445.285414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.285414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.285414 (E_RNA) where: Base-Base interactions energy: -293.349 where: short stacking energy: -123.593 Base-Backbone interact. energy: -1.166 local terms energy: -150.770701 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -409.389725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.389725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.389725 (E_RNA) where: Base-Base interactions energy: -277.487 where: short stacking energy: -118.341 Base-Backbone interact. energy: 0.456 local terms energy: -132.357995 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -398.306726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.306726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.306726 (E_RNA) where: Base-Base interactions energy: -253.335 where: short stacking energy: -113.922 Base-Backbone interact. energy: -1.975 local terms energy: -142.996417 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -330.457840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.457840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.457840 (E_RNA) where: Base-Base interactions energy: -200.046 where: short stacking energy: -98.625 Base-Backbone interact. energy: -0.146 local terms energy: -130.266026 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -319.515754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.515754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.515754 (E_RNA) where: Base-Base interactions energy: -204.113 where: short stacking energy: -100.687 Base-Backbone interact. energy: -0.422 local terms energy: -114.980938 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -143.153726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.153726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.153726 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.460 local terms energy: -102.371989 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -128.494095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.494095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.494095 (E_RNA) where: Base-Base interactions energy: -42.000 where: short stacking energy: -27.370 Base-Backbone interact. energy: -0.732 local terms energy: -85.761668 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: 1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -517.279128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.279128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.279128 (E_RNA) where: Base-Base interactions energy: -352.835 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.211 local terms energy: -164.233014 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -496.154692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.154692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.154692 (E_RNA) where: Base-Base interactions energy: -339.245 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.566 local terms energy: -156.344131 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -44.650 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: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -480.424232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.424232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.424232 (E_RNA) where: Base-Base interactions energy: -331.796 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.176 local terms energy: -148.452135 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -39.377 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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -425.799426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.799426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.799426 (E_RNA) where: Base-Base interactions energy: -291.947 where: short stacking energy: -115.398 Base-Backbone interact. energy: -0.221 local terms energy: -133.630951 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -422.884934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.884934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.884934 (E_RNA) where: Base-Base interactions energy: -271.242 where: short stacking energy: -130.265 Base-Backbone interact. energy: -0.239 local terms energy: -151.404656 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -376.683143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.683143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.683143 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.144 local terms energy: -133.811795 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -26.180 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -333.126274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.126274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.126274 (E_RNA) where: Base-Base interactions energy: -216.555 where: short stacking energy: -94.458 Base-Backbone interact. energy: -0.032 local terms energy: -116.539123 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -285.542783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.542783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.542783 (E_RNA) where: Base-Base interactions energy: -175.059 where: short stacking energy: -83.226 Base-Backbone interact. energy: -0.345 local terms energy: -110.139556 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -145.662297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.662297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.662297 (E_RNA) where: Base-Base interactions energy: -45.173 where: short stacking energy: -43.224 Base-Backbone interact. energy: -3.206 local terms energy: -97.283511 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: 1.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -143.602539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.602539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.602539 (E_RNA) where: Base-Base interactions energy: -65.465 where: short stacking energy: -55.502 Base-Backbone interact. energy: 1.504 local terms energy: -79.641308 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -4.891 tors. eta vs tors. theta energy: -6.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -497.379347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.379347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.379347 (E_RNA) where: Base-Base interactions energy: -336.579 where: short stacking energy: -136.855 Base-Backbone interact. energy: -0.678 local terms energy: -160.121937 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -500.673814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.673814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.673814 (E_RNA) where: Base-Base interactions energy: -342.312 where: short stacking energy: -141.004 Base-Backbone interact. energy: 1.311 local terms energy: -159.672270 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -43.454 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: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -440.911344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.911344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.911344 (E_RNA) where: Base-Base interactions energy: -299.728 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.510 local terms energy: -140.672733 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -465.715144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.715144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.715144 (E_RNA) where: Base-Base interactions energy: -314.459 where: short stacking energy: -134.729 Base-Backbone interact. energy: -0.332 local terms energy: -150.924172 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -24.031 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -425.302471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.302471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.302471 (E_RNA) where: Base-Base interactions energy: -286.049 where: short stacking energy: -126.157 Base-Backbone interact. energy: 0.414 local terms energy: -139.667502 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -35.396 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -359.817357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.817357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.817357 (E_RNA) where: Base-Base interactions energy: -231.024 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.410 local terms energy: -128.383060 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -334.566303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.566303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.566303 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -97.287 Base-Backbone interact. energy: -0.320 local terms energy: -127.816858 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.496 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -24.391 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -294.050557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.050557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.050557 (E_RNA) where: Base-Base interactions energy: -165.122 where: short stacking energy: -80.179 Base-Backbone interact. energy: -0.162 local terms energy: -128.765969 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -143.891623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.891623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.891623 (E_RNA) where: Base-Base interactions energy: -47.846 where: short stacking energy: -38.796 Base-Backbone interact. energy: 0.751 local terms energy: -96.796159 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -1.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -134.137982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.137982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.137982 (E_RNA) where: Base-Base interactions energy: -51.947 where: short stacking energy: -34.108 Base-Backbone interact. energy: -0.599 local terms energy: -81.591435 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: 9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -491.187305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.187305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.187305 (E_RNA) where: Base-Base interactions energy: -332.453 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.126 local terms energy: -158.608873 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -506.947905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.947905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.947905 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -136.874 Base-Backbone interact. energy: 0.125 local terms energy: -156.583259 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -444.628849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.628849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.628849 (E_RNA) where: Base-Base interactions energy: -298.018 where: short stacking energy: -127.146 Base-Backbone interact. energy: -1.308 local terms energy: -145.302730 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -468.469071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.469071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.469071 (E_RNA) where: Base-Base interactions energy: -308.265 where: short stacking energy: -137.426 Base-Backbone interact. energy: -0.307 local terms energy: -159.896909 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -38.905 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -49.777 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: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -440.588879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.588879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.588879 (E_RNA) where: Base-Base interactions energy: -301.308 where: short stacking energy: -129.671 Base-Backbone interact. energy: -0.345 local terms energy: -138.935758 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -41.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -379.543287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.543287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.543287 (E_RNA) where: Base-Base interactions energy: -251.473 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.626 local terms energy: -127.444151 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -373.909566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.909566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.909566 (E_RNA) where: Base-Base interactions energy: -238.298 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.086 local terms energy: -135.525532 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -36.263 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: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -285.647908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.647908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.647908 (E_RNA) where: Base-Base interactions energy: -194.247 where: short stacking energy: -79.439 Base-Backbone interact. energy: -0.423 local terms energy: -90.978120 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -4.300 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -167.014712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.014712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.014712 (E_RNA) where: Base-Base interactions energy: -82.748 where: short stacking energy: -55.877 Base-Backbone interact. energy: 1.640 local terms energy: -85.907042 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -0.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -133.862672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.862672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.862672 (E_RNA) where: Base-Base interactions energy: -41.199 where: short stacking energy: -32.603 Base-Backbone interact. energy: -1.273 local terms energy: -91.390190 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -497.612037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.612037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.612037 (E_RNA) where: Base-Base interactions energy: -343.905 where: short stacking energy: -141.635 Base-Backbone interact. energy: -0.079 local terms energy: -153.627758 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -40.080 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: 5 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -497.552551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.552551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.552551 (E_RNA) where: Base-Base interactions energy: -344.242 where: short stacking energy: -146.109 Base-Backbone interact. energy: -0.010 local terms energy: -153.300883 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -43.853 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -478.924419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.924419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.924419 (E_RNA) where: Base-Base interactions energy: -322.185 where: short stacking energy: -145.394 Base-Backbone interact. energy: -0.124 local terms energy: -156.615606 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -428.547660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.547660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547660 (E_RNA) where: Base-Base interactions energy: -287.383 where: short stacking energy: -117.901 Base-Backbone interact. energy: -0.914 local terms energy: -140.250329 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -31.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -446.210069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.210069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.210069 (E_RNA) where: Base-Base interactions energy: -313.086 where: short stacking energy: -129.305 Base-Backbone interact. energy: -0.335 local terms energy: -132.788557 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -402.265246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.265246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.265246 (E_RNA) where: Base-Base interactions energy: -276.681 where: short stacking energy: -127.080 Base-Backbone interact. energy: -0.161 local terms energy: -125.424086 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -32.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -335.865340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.865340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.865340 (E_RNA) where: Base-Base interactions energy: -205.711 where: short stacking energy: -96.414 Base-Backbone interact. energy: -0.130 local terms energy: -130.024846 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -292.302807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.302807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.302807 (E_RNA) where: Base-Base interactions energy: -181.265 where: short stacking energy: -87.677 Base-Backbone interact. energy: -0.209 local terms energy: -110.828505 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -149.895010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.895010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.895010 (E_RNA) where: Base-Base interactions energy: -72.558 where: short stacking energy: -37.167 Base-Backbone interact. energy: -1.284 local terms energy: -76.053066 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -11.425 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: 3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -151.322053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.322053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.322053 (E_RNA) where: Base-Base interactions energy: -58.745 where: short stacking energy: -51.417 Base-Backbone interact. energy: 0.960 local terms energy: -93.536980 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -491.271528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.271528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.271528 (E_RNA) where: Base-Base interactions energy: -337.783 where: short stacking energy: -141.907 Base-Backbone interact. energy: -0.690 local terms energy: -152.798788 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -35.221 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -40.721 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: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -514.696298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.696298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.696298 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -138.891 Base-Backbone interact. energy: 2.481 local terms energy: -157.918093 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -33.694 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -476.001331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.001331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.001331 (E_RNA) where: Base-Base interactions energy: -330.372 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.201 local terms energy: -145.429023 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -450.571448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.571448 (E_RNA) where: Base-Base interactions energy: -302.630 where: short stacking energy: -128.409 Base-Backbone interact. energy: -1.103 local terms energy: -146.838226 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -407.110324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.110324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.110324 (E_RNA) where: Base-Base interactions energy: -270.530 where: short stacking energy: -117.464 Base-Backbone interact. energy: 3.925 local terms energy: -140.505925 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -396.208730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.208730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.208730 (E_RNA) where: Base-Base interactions energy: -259.916 where: short stacking energy: -113.964 Base-Backbone interact. energy: 0.388 local terms energy: -136.680996 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -31.072 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -352.131288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.131288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.131288 (E_RNA) where: Base-Base interactions energy: -218.131 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.624 local terms energy: -133.376567 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.533 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -249.882209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.882209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.882209 (E_RNA) where: Base-Base interactions energy: -125.515 where: short stacking energy: -72.457 Base-Backbone interact. energy: -0.111 local terms energy: -124.256903 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -163.763365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.763365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.763365 (E_RNA) where: Base-Base interactions energy: -69.018 where: short stacking energy: -44.191 Base-Backbone interact. energy: -0.224 local terms energy: -94.521538 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -167.026399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.026399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.026399 (E_RNA) where: Base-Base interactions energy: -70.931 where: short stacking energy: -46.340 Base-Backbone interact. energy: -0.247 local terms energy: -95.848938 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.466 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: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -517.525459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.525459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525459 (E_RNA) where: Base-Base interactions energy: -360.290 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.761 local terms energy: -156.473712 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -42.273 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: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -495.631775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.631775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.631775 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -136.177 Base-Backbone interact. energy: -0.012 local terms energy: -159.670904 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -39.605 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -470.587302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.587302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.587302 (E_RNA) where: Base-Base interactions energy: -323.097 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.157 local terms energy: -147.333310 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -34.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -442.884567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.884567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.884567 (E_RNA) where: Base-Base interactions energy: -299.819 where: short stacking energy: -132.727 Base-Backbone interact. energy: -0.551 local terms energy: -142.515181 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -410.865522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.865522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.865522 (E_RNA) where: Base-Base interactions energy: -287.480 where: short stacking energy: -120.321 Base-Backbone interact. energy: -0.062 local terms energy: -123.323093 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -373.127451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.127451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.127451 (E_RNA) where: Base-Base interactions energy: -252.649 where: short stacking energy: -102.739 Base-Backbone interact. energy: -0.832 local terms energy: -119.645692 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -21.418 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: 292 Temperature: 1.200000 Total energy: -343.886042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.886042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.886042 (E_RNA) where: Base-Base interactions energy: -211.580 where: short stacking energy: -95.929 Base-Backbone interact. energy: -1.607 local terms energy: -130.699656 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.569 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: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -247.749793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.749793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.749793 (E_RNA) where: Base-Base interactions energy: -140.078 where: short stacking energy: -60.066 Base-Backbone interact. energy: 0.394 local terms energy: -108.065761 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -209.280703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.280703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.280703 (E_RNA) where: Base-Base interactions energy: -106.759 where: short stacking energy: -57.002 Base-Backbone interact. energy: 0.009 local terms energy: -102.530716 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -7.820 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: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -144.934150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.934150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.934150 (E_RNA) where: Base-Base interactions energy: -56.490 where: short stacking energy: -35.028 Base-Backbone interact. energy: -0.012 local terms energy: -88.432149 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -520.542340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.542340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.542340 (E_RNA) where: Base-Base interactions energy: -352.002 where: short stacking energy: -139.288 Base-Backbone interact. energy: 0.026 local terms energy: -168.567247 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -44.610 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: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -487.756147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.756147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.756147 (E_RNA) where: Base-Base interactions energy: -332.663 where: short stacking energy: -149.541 Base-Backbone interact. energy: -0.607 local terms energy: -154.486642 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -39.239 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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -473.802147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.802147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.802147 (E_RNA) where: Base-Base interactions energy: -330.157 where: short stacking energy: -129.887 Base-Backbone interact. energy: -0.616 local terms energy: -143.029288 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -34.619 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -418.963782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.963782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.963782 (E_RNA) where: Base-Base interactions energy: -281.112 where: short stacking energy: -128.029 Base-Backbone interact. energy: -0.254 local terms energy: -137.597530 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -30.171 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: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -447.817979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.817979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.817979 (E_RNA) where: Base-Base interactions energy: -297.888 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.146 local terms energy: -149.783277 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -36.152 flat angles C4'-P-C4' energy: -29.070 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -41.437 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -335.623705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.623705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.623705 (E_RNA) where: Base-Base interactions energy: -206.899 where: short stacking energy: -94.648 Base-Backbone interact. energy: -0.303 local terms energy: -128.422521 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -323.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.373553 (E_RNA) where: Base-Base interactions energy: -197.302 where: short stacking energy: -90.391 Base-Backbone interact. energy: -0.842 local terms energy: -125.229003 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -14.575 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -272.441637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.441637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.441637 (E_RNA) where: Base-Base interactions energy: -173.678 where: short stacking energy: -83.653 Base-Backbone interact. energy: -0.894 local terms energy: -97.869297 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -14.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -241.079931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.079931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.079931 (E_RNA) where: Base-Base interactions energy: -138.540 where: short stacking energy: -75.264 Base-Backbone interact. energy: -0.608 local terms energy: -101.931935 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -15.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -140.932196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.932196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.932196 (E_RNA) where: Base-Base interactions energy: -55.500 where: short stacking energy: -36.097 Base-Backbone interact. energy: -0.697 local terms energy: -84.734791 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: 0.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -526.965152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.965152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.965152 (E_RNA) where: Base-Base interactions energy: -366.440 where: short stacking energy: -144.257 Base-Backbone interact. energy: -1.373 local terms energy: -159.152698 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -45.031 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: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -493.801620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.801620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.801620 (E_RNA) where: Base-Base interactions energy: -329.929 where: short stacking energy: -140.080 Base-Backbone interact. energy: 0.305 local terms energy: -164.177663 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -40.860 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: 294 Temperature: 1.000000 Total energy: -482.661773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.661773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.661773 (E_RNA) where: Base-Base interactions energy: -338.106 where: short stacking energy: -148.028 Base-Backbone interact. energy: -0.555 local terms energy: -144.000899 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -43.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -418.700858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.700858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.700858 (E_RNA) where: Base-Base interactions energy: -273.800 where: short stacking energy: -125.742 Base-Backbone interact. energy: -0.455 local terms energy: -144.446443 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -437.367584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.367584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.367584 (E_RNA) where: Base-Base interactions energy: -289.694 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.120 local terms energy: -147.553290 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -41.356 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: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -352.990672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.990672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.990672 (E_RNA) where: Base-Base interactions energy: -234.090 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.845 local terms energy: -118.055216 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -371.478975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.478975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.478975 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.448 local terms energy: -122.510147 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -26.924 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -283.067203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.067203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.067203 (E_RNA) where: Base-Base interactions energy: -171.044 where: short stacking energy: -84.763 Base-Backbone interact. energy: -0.184 local terms energy: -111.838669 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -254.872936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.872936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.872936 (E_RNA) where: Base-Base interactions energy: -153.016 where: short stacking energy: -65.197 Base-Backbone interact. energy: -0.259 local terms energy: -101.597395 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -4.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -129.557732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.557732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.557732 (E_RNA) where: Base-Base interactions energy: -43.389 where: short stacking energy: -42.624 Base-Backbone interact. energy: 1.048 local terms energy: -87.216860 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -1.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -530.507110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.507110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.507110 (E_RNA) where: Base-Base interactions energy: -366.017 where: short stacking energy: -153.765 Base-Backbone interact. energy: 1.572 local terms energy: -166.061970 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -45.833 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: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -489.138169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.138169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.138169 (E_RNA) where: Base-Base interactions energy: -330.844 where: short stacking energy: -132.081 Base-Backbone interact. energy: -0.224 local terms energy: -158.070109 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -482.295229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.295229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.295229 (E_RNA) where: Base-Base interactions energy: -336.446 where: short stacking energy: -143.546 Base-Backbone interact. energy: -0.538 local terms energy: -145.310805 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -456.815871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.815871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.815871 (E_RNA) where: Base-Base interactions energy: -294.934 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.116 local terms energy: -161.765950 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -430.775688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.775688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.775688 (E_RNA) where: Base-Base interactions energy: -285.829 where: short stacking energy: -123.832 Base-Backbone interact. energy: 0.636 local terms energy: -145.582977 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -374.033745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.033745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.033745 (E_RNA) where: Base-Base interactions energy: -250.796 where: short stacking energy: -115.286 Base-Backbone interact. energy: -0.417 local terms energy: -122.820474 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -25.446 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: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -333.696774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.696774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.696774 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -102.058 Base-Backbone interact. energy: -0.897 local terms energy: -120.879125 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -307.157643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.157643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.157643 (E_RNA) where: Base-Base interactions energy: -195.330 where: short stacking energy: -88.232 Base-Backbone interact. energy: -1.008 local terms energy: -110.819502 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -12.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -262.500456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.500456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.500456 (E_RNA) where: Base-Base interactions energy: -156.881 where: short stacking energy: -73.956 Base-Backbone interact. energy: 3.421 local terms energy: -109.040382 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -153.115368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.115368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.115368 (E_RNA) where: Base-Base interactions energy: -64.702 where: short stacking energy: -41.337 Base-Backbone interact. energy: 0.172 local terms energy: -88.585340 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -522.788581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.788581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.788581 (E_RNA) where: Base-Base interactions energy: -369.349 where: short stacking energy: -152.601 Base-Backbone interact. energy: 1.090 local terms energy: -154.528987 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -44.660 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: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -489.676094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.676094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.676094 (E_RNA) where: Base-Base interactions energy: -335.147 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.140 local terms energy: -154.388636 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -472.894859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.894859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.894859 (E_RNA) where: Base-Base interactions energy: -322.952 where: short stacking energy: -145.289 Base-Backbone interact. energy: -0.158 local terms energy: -149.784003 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -447.349817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.349817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.349817 (E_RNA) where: Base-Base interactions energy: -307.530 where: short stacking energy: -122.360 Base-Backbone interact. energy: -0.272 local terms energy: -139.547891 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -42.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -356.820451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.820451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.820451 (E_RNA) where: Base-Base interactions energy: -235.190 where: short stacking energy: -110.195 Base-Backbone interact. energy: -0.463 local terms energy: -121.167498 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -19.916 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: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -403.549021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.549021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.549021 (E_RNA) where: Base-Base interactions energy: -252.970 where: short stacking energy: -121.277 Base-Backbone interact. energy: -0.940 local terms energy: -149.638638 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -309.305902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.305902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.305902 (E_RNA) where: Base-Base interactions energy: -187.739 where: short stacking energy: -92.557 Base-Backbone interact. energy: -0.130 local terms energy: -121.437019 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -15.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -317.457013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.457013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.457013 (E_RNA) where: Base-Base interactions energy: -192.320 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.142 local terms energy: -124.995344 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -246.117230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.117230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.117230 (E_RNA) where: Base-Base interactions energy: -135.884 where: short stacking energy: -65.835 Base-Backbone interact. energy: 1.410 local terms energy: -111.643389 where: bonds (distance) C4'-P energy: -32.498 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -154.548423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.548423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.548423 (E_RNA) where: Base-Base interactions energy: -68.778 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.129 local terms energy: -85.640749 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.124 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -529.184478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.184478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.184478 (E_RNA) where: Base-Base interactions energy: -355.247 where: short stacking energy: -151.007 Base-Backbone interact. energy: -0.977 local terms energy: -172.960768 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -42.094 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: 297 Temperature: 0.950000 Total energy: -488.819622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.819622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.819622 (E_RNA) where: Base-Base interactions energy: -332.189 where: short stacking energy: -141.816 Base-Backbone interact. energy: -1.119 local terms energy: -155.511276 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -486.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.989981 (E_RNA) where: Base-Base interactions energy: -326.057 where: short stacking energy: -142.607 Base-Backbone interact. energy: 0.773 local terms energy: -161.706734 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -451.473961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.473961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.473961 (E_RNA) where: Base-Base interactions energy: -320.678 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.013 local terms energy: -130.782866 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -33.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -386.174794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.174794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.174794 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -116.798 Base-Backbone interact. energy: -0.922 local terms energy: -133.269278 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -369.401879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.401879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.401879 (E_RNA) where: Base-Base interactions energy: -239.869 where: short stacking energy: -104.819 Base-Backbone interact. energy: -0.202 local terms energy: -129.331278 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.274 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: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -326.263868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.263868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.263868 (E_RNA) where: Base-Base interactions energy: -204.041 where: short stacking energy: -76.105 Base-Backbone interact. energy: 0.712 local terms energy: -122.935127 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -22.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -298.483186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.483186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.483186 (E_RNA) where: Base-Base interactions energy: -182.926 where: short stacking energy: -78.843 Base-Backbone interact. energy: -0.903 local terms energy: -114.654141 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -17.316 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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -234.906411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.906411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.906411 (E_RNA) where: Base-Base interactions energy: -136.301 where: short stacking energy: -62.300 Base-Backbone interact. energy: 0.421 local terms energy: -99.026886 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -155.298102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.298102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.298102 (E_RNA) where: Base-Base interactions energy: -78.094 where: short stacking energy: -43.970 Base-Backbone interact. energy: 0.891 local terms energy: -78.094888 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: 3.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -510.310645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.310645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.310645 (E_RNA) where: Base-Base interactions energy: -353.429 where: short stacking energy: -146.166 Base-Backbone interact. energy: 0.403 local terms energy: -157.284400 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -40.044 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: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -487.524305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.524305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.524305 (E_RNA) where: Base-Base interactions energy: -333.994 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.450 local terms energy: -153.079811 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -43.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -485.945774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.945774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.945774 (E_RNA) where: Base-Base interactions energy: -331.611 where: short stacking energy: -135.420 Base-Backbone interact. energy: -0.749 local terms energy: -153.585156 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -46.237 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: 8 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -439.592022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.592022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.592022 (E_RNA) where: Base-Base interactions energy: -284.757 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.114 local terms energy: -154.721081 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -44.819 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: 298 Temperature: 1.100000 Total energy: -381.891122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.891122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.891122 (E_RNA) where: Base-Base interactions energy: -256.315 where: short stacking energy: -115.159 Base-Backbone interact. energy: -0.351 local terms energy: -125.225488 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -15.998 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: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -355.878622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.878622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.878622 (E_RNA) where: Base-Base interactions energy: -218.697 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.261 local terms energy: -136.920012 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -27.168 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: 4 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -333.166242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.166242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.166242 (E_RNA) where: Base-Base interactions energy: -220.612 where: short stacking energy: -94.114 Base-Backbone interact. energy: 0.256 local terms energy: -112.810501 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -24.698 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: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -336.282588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.282588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.282588 (E_RNA) where: Base-Base interactions energy: -206.556 where: short stacking energy: -102.380 Base-Backbone interact. energy: -0.212 local terms energy: -129.515075 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -298.979099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.979099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.979099 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -89.834 Base-Backbone interact. energy: -0.490 local terms energy: -113.032502 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -16.521 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: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -147.737971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.737971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.737971 (E_RNA) where: Base-Base interactions energy: -59.395 where: short stacking energy: -24.685 Base-Backbone interact. energy: -0.844 local terms energy: -87.499158 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: 5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -517.791146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.791146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.791146 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -149.141 Base-Backbone interact. energy: -1.801 local terms energy: -144.754553 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -46.322 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: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -497.090037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.090037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.090037 (E_RNA) where: Base-Base interactions energy: -336.384 where: short stacking energy: -146.008 Base-Backbone interact. energy: -0.161 local terms energy: -160.545521 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -486.455940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.455940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.455940 (E_RNA) where: Base-Base interactions energy: -331.808 where: short stacking energy: -139.140 Base-Backbone interact. energy: -0.317 local terms energy: -154.330504 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -42.925 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -399.965059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.965059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.965059 (E_RNA) where: Base-Base interactions energy: -271.122 where: short stacking energy: -120.665 Base-Backbone interact. energy: 3.301 local terms energy: -132.143967 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -20.274 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -445.317460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.317460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.317460 (E_RNA) where: Base-Base interactions energy: -289.831 where: short stacking energy: -135.832 Base-Backbone interact. energy: -1.234 local terms energy: -154.252661 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -45.320 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -382.813850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.813850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.813850 (E_RNA) where: Base-Base interactions energy: -245.908 where: short stacking energy: -114.090 Base-Backbone interact. energy: -0.792 local terms energy: -136.113517 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -337.947825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.947825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.947825 (E_RNA) where: Base-Base interactions energy: -201.915 where: short stacking energy: -102.616 Base-Backbone interact. energy: -0.523 local terms energy: -135.509955 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -24.746 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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -330.695099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.695099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.695099 (E_RNA) where: Base-Base interactions energy: -207.666 where: short stacking energy: -96.235 Base-Backbone interact. energy: -0.235 local terms energy: -122.794614 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -12.824 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: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -297.162034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.162034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.162034 (E_RNA) where: Base-Base interactions energy: -194.282 where: short stacking energy: -96.038 Base-Backbone interact. energy: -0.214 local terms energy: -102.665578 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -134.220058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.220058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.220058 (E_RNA) where: Base-Base interactions energy: -53.754 where: short stacking energy: -47.144 Base-Backbone interact. energy: 1.593 local terms energy: -82.059003 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: 2.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -517.126493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.126493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.126493 (E_RNA) where: Base-Base interactions energy: -361.948 where: short stacking energy: -154.119 Base-Backbone interact. energy: -2.795 local terms energy: -152.383690 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -42.629 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: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -497.785891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.785891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.785891 (E_RNA) where: Base-Base interactions energy: -337.110 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.519 local terms energy: -160.157112 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -43.749 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: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -484.556027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.556027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.556027 (E_RNA) where: Base-Base interactions energy: -333.829 where: short stacking energy: -146.290 Base-Backbone interact. energy: 0.096 local terms energy: -150.823146 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -433.849618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.849618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.849618 (E_RNA) where: Base-Base interactions energy: -303.885 where: short stacking energy: -123.317 Base-Backbone interact. energy: -0.236 local terms energy: -129.728494 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -425.815358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.815358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.815358 (E_RNA) where: Base-Base interactions energy: -286.860 where: short stacking energy: -131.971 Base-Backbone interact. energy: -0.511 local terms energy: -138.444393 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -34.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -381.181988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.181988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.181988 (E_RNA) where: Base-Base interactions energy: -255.842 where: short stacking energy: -120.774 Base-Backbone interact. energy: -0.272 local terms energy: -125.067942 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -24.607 flat angles P-C4'-P energy: -18.246 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: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -338.347046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.347046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.347046 (E_RNA) where: Base-Base interactions energy: -209.691 where: short stacking energy: -106.963 Base-Backbone interact. energy: -0.124 local terms energy: -128.531350 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -317.639607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.639607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.639607 (E_RNA) where: Base-Base interactions energy: -200.501 where: short stacking energy: -102.256 Base-Backbone interact. energy: -0.332 local terms energy: -116.806614 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -16.800 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -219.456402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.456402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.456402 (E_RNA) where: Base-Base interactions energy: -131.189 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.407 local terms energy: -87.859853 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -0.844 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: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -134.153151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.153151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.153151 (E_RNA) where: Base-Base interactions energy: -46.510 where: short stacking energy: -31.938 Base-Backbone interact. energy: -0.449 local terms energy: -87.193967 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: 0.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -521.089328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.089328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.089328 (E_RNA) where: Base-Base interactions energy: -359.932 where: short stacking energy: -145.930 Base-Backbone interact. energy: -0.284 local terms energy: -160.873391 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -45.488 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: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -498.990520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.990520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.990520 (E_RNA) where: Base-Base interactions energy: -339.998 where: short stacking energy: -143.368 Base-Backbone interact. energy: -0.895 local terms energy: -158.097391 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -36.096 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -470.163664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.163664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.163664 (E_RNA) where: Base-Base interactions energy: -321.671 where: short stacking energy: -134.453 Base-Backbone interact. energy: -0.174 local terms energy: -148.318317 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -41.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -439.264782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.264782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.264782 (E_RNA) where: Base-Base interactions energy: -299.509 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.883 local terms energy: -138.873413 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -439.196148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.196148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.196148 (E_RNA) where: Base-Base interactions energy: -293.484 where: short stacking energy: -127.559 Base-Backbone interact. energy: -1.222 local terms energy: -144.490011 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -33.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -368.230638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.230638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.230638 (E_RNA) where: Base-Base interactions energy: -237.287 where: short stacking energy: -103.318 Base-Backbone interact. energy: -1.000 local terms energy: -129.943116 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -26.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -337.546085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.546085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.546085 (E_RNA) where: Base-Base interactions energy: -210.680 where: short stacking energy: -96.691 Base-Backbone interact. energy: -0.797 local terms energy: -126.068381 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -31.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -303.613720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.613720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.613720 (E_RNA) where: Base-Base interactions energy: -185.083 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.886 local terms energy: -117.644624 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.132 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -255.237025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.237025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.237025 (E_RNA) where: Base-Base interactions energy: -146.585 where: short stacking energy: -64.188 Base-Backbone interact. energy: -0.371 local terms energy: -108.280996 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -15.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -134.314126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.314126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.314126 (E_RNA) where: Base-Base interactions energy: -41.289 where: short stacking energy: -40.658 Base-Backbone interact. energy: -0.354 local terms energy: -92.671463 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -508.151164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.151164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.151164 (E_RNA) where: Base-Base interactions energy: -335.609 where: short stacking energy: -146.030 Base-Backbone interact. energy: 0.296 local terms energy: -172.837479 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -35.477 flat angles C4'-P-C4' energy: -36.127 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -44.000 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: 2, replica: 5 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -501.947146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.947146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.947146 (E_RNA) where: Base-Base interactions energy: -347.213 where: short stacking energy: -143.020 Base-Backbone interact. energy: 0.259 local terms energy: -154.993423 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -42.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -466.457815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.457815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.457815 (E_RNA) where: Base-Base interactions energy: -325.505 where: short stacking energy: -129.431 Base-Backbone interact. energy: -0.817 local terms energy: -140.135752 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -426.398034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.398034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.398034 (E_RNA) where: Base-Base interactions energy: -288.436 where: short stacking energy: -115.580 Base-Backbone interact. energy: -1.521 local terms energy: -136.441316 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -448.948990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.948990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.948990 (E_RNA) where: Base-Base interactions energy: -306.636 where: short stacking energy: -119.170 Base-Backbone interact. energy: -0.512 local terms energy: -141.801340 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -35.777 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: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -369.188192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.188192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.188192 (E_RNA) where: Base-Base interactions energy: -245.569 where: short stacking energy: -108.409 Base-Backbone interact. energy: 3.765 local terms energy: -127.383998 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -299.055930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.055930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.055930 (E_RNA) where: Base-Base interactions energy: -182.152 where: short stacking energy: -74.258 Base-Backbone interact. energy: 0.714 local terms energy: -117.617435 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -31.998 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -22.470 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: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -332.766964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.766964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.766964 (E_RNA) where: Base-Base interactions energy: -208.672 where: short stacking energy: -97.071 Base-Backbone interact. energy: -0.303 local terms energy: -123.791915 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -323.429017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.429017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.429017 (E_RNA) where: Base-Base interactions energy: -197.791 where: short stacking energy: -81.544 Base-Backbone interact. energy: -0.201 local terms energy: -125.437575 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -24.845 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -143.463184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.463184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.463184 (E_RNA) where: Base-Base interactions energy: -46.719 where: short stacking energy: -42.966 Base-Backbone interact. energy: -0.217 local terms energy: -96.527156 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -2.494 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -493.592533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.592533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.592533 (E_RNA) where: Base-Base interactions energy: -340.717 where: short stacking energy: -134.541 Base-Backbone interact. energy: -0.184 local terms energy: -152.692257 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -492.516891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.516891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.516891 (E_RNA) where: Base-Base interactions energy: -333.125 where: short stacking energy: -138.257 Base-Backbone interact. energy: -0.628 local terms energy: -158.764398 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -33.367 flat angles C4'-P-C4' energy: -33.227 flat angles P-C4'-P energy: -21.387 tors. eta vs tors. theta energy: -42.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -474.905280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.905280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.905280 (E_RNA) where: Base-Base interactions energy: -320.503 where: short stacking energy: -134.343 Base-Backbone interact. energy: -0.131 local terms energy: -154.271714 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -466.124435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.124435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.124435 (E_RNA) where: Base-Base interactions energy: -318.058 where: short stacking energy: -139.943 Base-Backbone interact. energy: -0.947 local terms energy: -147.119717 where: bonds (distance) C4'-P energy: -32.575 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -406.969095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.969095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.969095 (E_RNA) where: Base-Base interactions energy: -286.958 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.420 local terms energy: -119.590937 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -24.230 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: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -394.334718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.334718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.334718 (E_RNA) where: Base-Base interactions energy: -267.014 where: short stacking energy: -116.727 Base-Backbone interact. energy: 1.234 local terms energy: -128.554213 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -19.019 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: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -329.886544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.886544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.886544 (E_RNA) where: Base-Base interactions energy: -219.642 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.386 local terms energy: -109.858097 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -319.559410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.559410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.559410 (E_RNA) where: Base-Base interactions energy: -185.584 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.175 local terms energy: -133.800482 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -22.680 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: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -316.730653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.730653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.730653 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -82.578 Base-Backbone interact. energy: 0.605 local terms energy: -123.041146 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -132.756129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.756129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.756129 (E_RNA) where: Base-Base interactions energy: -46.230 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.369 local terms energy: -86.157367 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -508.394827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.394827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.394827 (E_RNA) where: Base-Base interactions energy: -357.732 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.387 local terms energy: -150.275888 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -45.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -485.346548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.346548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.346548 (E_RNA) where: Base-Base interactions energy: -320.380 where: short stacking energy: -133.329 Base-Backbone interact. energy: -1.651 local terms energy: -163.315719 where: bonds (distance) C4'-P energy: -33.612 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -40.858 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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -463.405929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.405929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.405929 (E_RNA) where: Base-Base interactions energy: -315.742 where: short stacking energy: -124.917 Base-Backbone interact. energy: -1.135 local terms energy: -146.529436 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -39.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -464.140305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.140305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.140305 (E_RNA) where: Base-Base interactions energy: -316.062 where: short stacking energy: -136.688 Base-Backbone interact. energy: -1.069 local terms energy: -147.009324 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -423.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.975901 (E_RNA) where: Base-Base interactions energy: -289.277 where: short stacking energy: -115.396 Base-Backbone interact. energy: 1.099 local terms energy: -135.798180 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -30.271 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -388.791573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.791573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.791573 (E_RNA) where: Base-Base interactions energy: -260.004 where: short stacking energy: -120.700 Base-Backbone interact. energy: 2.486 local terms energy: -131.273618 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -331.720040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.720040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.720040 (E_RNA) where: Base-Base interactions energy: -205.100 where: short stacking energy: -93.894 Base-Backbone interact. energy: -0.463 local terms energy: -126.156557 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -16.204 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: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -323.681969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.681969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.681969 (E_RNA) where: Base-Base interactions energy: -213.283 where: short stacking energy: -91.492 Base-Backbone interact. energy: 1.889 local terms energy: -112.288249 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -325.874307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.874307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.874307 (E_RNA) where: Base-Base interactions energy: -220.911 where: short stacking energy: -99.568 Base-Backbone interact. energy: 1.464 local terms energy: -106.427859 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -16.662 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: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -147.170445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.170445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.170445 (E_RNA) where: Base-Base interactions energy: -70.602 where: short stacking energy: -55.002 Base-Backbone interact. energy: 3.023 local terms energy: -79.590849 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -519.695301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.695301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.695301 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.354 local terms energy: -169.969100 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.773 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -483.675583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.675583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.675583 (E_RNA) where: Base-Base interactions energy: -336.373 where: short stacking energy: -128.182 Base-Backbone interact. energy: -1.694 local terms energy: -145.608447 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -484.284297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.284297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.284297 (E_RNA) where: Base-Base interactions energy: -325.625 where: short stacking energy: -146.421 Base-Backbone interact. energy: 1.280 local terms energy: -159.939516 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -46.779 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: 305 Temperature: 1.050000 Total energy: -457.165838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.165838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.165838 (E_RNA) where: Base-Base interactions energy: -312.487 where: short stacking energy: -124.113 Base-Backbone interact. energy: -0.186 local terms energy: -144.493203 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -435.466229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.466229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.466229 (E_RNA) where: Base-Base interactions energy: -293.476 where: short stacking energy: -123.043 Base-Backbone interact. energy: 3.985 local terms energy: -145.975347 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -33.491 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -26.323 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -393.868966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.868966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.868966 (E_RNA) where: Base-Base interactions energy: -260.592 where: short stacking energy: -119.556 Base-Backbone interact. energy: -1.473 local terms energy: -131.804027 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -28.043 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: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -345.430089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.430089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.430089 (E_RNA) where: Base-Base interactions energy: -221.343 where: short stacking energy: -113.378 Base-Backbone interact. energy: 0.148 local terms energy: -124.235771 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -318.805324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.805324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.805324 (E_RNA) where: Base-Base interactions energy: -206.840 where: short stacking energy: -86.644 Base-Backbone interact. energy: -0.945 local terms energy: -111.019567 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -17.022 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: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -307.521624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.521624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.521624 (E_RNA) where: Base-Base interactions energy: -196.024 where: short stacking energy: -97.241 Base-Backbone interact. energy: -0.451 local terms energy: -111.046378 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -19.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -142.196195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.196195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.196195 (E_RNA) where: Base-Base interactions energy: -58.663 where: short stacking energy: -42.907 Base-Backbone interact. energy: -0.123 local terms energy: -83.410781 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: 6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -497.474837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.474837 (E_RNA) where: Base-Base interactions energy: -341.972 where: short stacking energy: -147.168 Base-Backbone interact. energy: -0.532 local terms energy: -154.970717 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -38.791 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: 5 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -493.147027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.147027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.147027 (E_RNA) where: Base-Base interactions energy: -341.506 where: short stacking energy: -142.862 Base-Backbone interact. energy: -0.103 local terms energy: -151.537376 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -471.306246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.306246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.306246 (E_RNA) where: Base-Base interactions energy: -325.216 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.124 local terms energy: -145.965336 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -465.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.523346 (E_RNA) where: Base-Base interactions energy: -323.420 where: short stacking energy: -142.681 Base-Backbone interact. energy: -0.154 local terms energy: -141.950031 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -438.879241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.879241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.879241 (E_RNA) where: Base-Base interactions energy: -298.304 where: short stacking energy: -138.008 Base-Backbone interact. energy: -0.063 local terms energy: -140.512233 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -44.358 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -378.891114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.891114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.891114 (E_RNA) where: Base-Base interactions energy: -246.936 where: short stacking energy: -108.395 Base-Backbone interact. energy: -0.692 local terms energy: -131.263050 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -328.939442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.939442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.939442 (E_RNA) where: Base-Base interactions energy: -202.748 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.301 local terms energy: -125.890918 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -20.976 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: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -336.012686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.012686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.012686 (E_RNA) where: Base-Base interactions energy: -215.677 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.549 local terms energy: -119.786553 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -21.484 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: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -299.528932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.528932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.528932 (E_RNA) where: Base-Base interactions energy: -192.998 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.431 local terms energy: -106.099778 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -16.979 flat angles P-C4'-P energy: -18.321 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: 10, replica: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -140.406211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.406211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.406211 (E_RNA) where: Base-Base interactions energy: -61.025 where: short stacking energy: -46.156 Base-Backbone interact. energy: 0.005 local terms energy: -79.386872 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -471.786774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.786774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.786774 (E_RNA) where: Base-Base interactions energy: -319.855 where: short stacking energy: -134.204 Base-Backbone interact. energy: -0.683 local terms energy: -151.248662 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -40.065 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: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -482.222343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.222343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.222343 (E_RNA) where: Base-Base interactions energy: -324.819 where: short stacking energy: -142.936 Base-Backbone interact. energy: -0.234 local terms energy: -157.168896 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -43.310 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: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -492.708783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.708783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.708783 (E_RNA) where: Base-Base interactions energy: -327.106 where: short stacking energy: -143.848 Base-Backbone interact. energy: -1.044 local terms energy: -164.559599 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -477.143237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.143237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.143237 (E_RNA) where: Base-Base interactions energy: -318.329 where: short stacking energy: -139.724 Base-Backbone interact. energy: -0.858 local terms energy: -157.955690 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -432.849516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.849516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.849516 (E_RNA) where: Base-Base interactions energy: -274.109 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.547 local terms energy: -158.194310 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -392.466526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.466526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.466526 (E_RNA) where: Base-Base interactions energy: -258.934 where: short stacking energy: -122.263 Base-Backbone interact. energy: 1.040 local terms energy: -134.572806 where: bonds (distance) C4'-P energy: -26.606 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -314.756783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.756783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.756783 (E_RNA) where: Base-Base interactions energy: -188.653 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.547 local terms energy: -125.557356 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -18.550 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: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -297.783730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.783730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.783730 (E_RNA) where: Base-Base interactions energy: -185.791 where: short stacking energy: -95.193 Base-Backbone interact. energy: -0.580 local terms energy: -111.412096 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -304.599576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.599576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.599576 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -94.944 Base-Backbone interact. energy: -1.681 local terms energy: -103.564920 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -20.239 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: 10, replica: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -134.259177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.259177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.259177 (E_RNA) where: Base-Base interactions energy: -47.527 where: short stacking energy: -36.700 Base-Backbone interact. energy: 1.548 local terms energy: -88.280580 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -4.542 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -499.372578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.372578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.372578 (E_RNA) where: Base-Base interactions energy: -335.366 where: short stacking energy: -144.207 Base-Backbone interact. energy: -1.178 local terms energy: -162.828007 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -479.445298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.445298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.445298 (E_RNA) where: Base-Base interactions energy: -331.692 where: short stacking energy: -142.623 Base-Backbone interact. energy: -0.133 local terms energy: -147.620393 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -38.231 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: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -486.603661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.603661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.603661 (E_RNA) where: Base-Base interactions energy: -332.013 where: short stacking energy: -144.425 Base-Backbone interact. energy: -0.253 local terms energy: -154.337409 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -461.594337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.594337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.594337 (E_RNA) where: Base-Base interactions energy: -309.256 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.538 local terms energy: -151.800557 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -437.882166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.882166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.882166 (E_RNA) where: Base-Base interactions energy: -317.349 where: short stacking energy: -113.987 Base-Backbone interact. energy: 3.546 local terms energy: -124.079180 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -375.464311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.464311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.464311 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.125 local terms energy: -120.109501 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -32.979 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -11.981 tors. eta vs tors. theta energy: -26.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -331.736181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.736181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.736181 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -95.997 Base-Backbone interact. energy: -0.004 local terms energy: -113.192849 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -16.666 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: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -311.345801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.345801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.345801 (E_RNA) where: Base-Base interactions energy: -202.168 where: short stacking energy: -98.368 Base-Backbone interact. energy: 0.554 local terms energy: -109.731137 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -20.493 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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -283.231138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.231138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.231138 (E_RNA) where: Base-Base interactions energy: -172.344 where: short stacking energy: -73.608 Base-Backbone interact. energy: 2.724 local terms energy: -113.610963 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -144.204138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.204138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.204138 (E_RNA) where: Base-Base interactions energy: -55.624 where: short stacking energy: -56.103 Base-Backbone interact. energy: -0.023 local terms energy: -88.557038 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -1.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -506.615554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.615554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.615554 (E_RNA) where: Base-Base interactions energy: -336.371 where: short stacking energy: -142.374 Base-Backbone interact. energy: -0.347 local terms energy: -169.897934 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -33.891 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -494.891185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.891185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891185 (E_RNA) where: Base-Base interactions energy: -343.359 where: short stacking energy: -142.101 Base-Backbone interact. energy: -1.498 local terms energy: -150.033733 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -45.572 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -471.813405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.813405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.813405 (E_RNA) where: Base-Base interactions energy: -325.315 where: short stacking energy: -129.466 Base-Backbone interact. energy: -0.309 local terms energy: -146.188840 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -30.320 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -461.952755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.952755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.952755 (E_RNA) where: Base-Base interactions energy: -317.073 where: short stacking energy: -129.411 Base-Backbone interact. energy: -1.745 local terms energy: -143.134518 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -40.320 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: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -454.290468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.290468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.290468 (E_RNA) where: Base-Base interactions energy: -306.865 where: short stacking energy: -131.892 Base-Backbone interact. energy: -0.227 local terms energy: -147.199109 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -37.649 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: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -372.317325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.317325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.317325 (E_RNA) where: Base-Base interactions energy: -246.937 where: short stacking energy: -113.994 Base-Backbone interact. energy: -0.286 local terms energy: -125.094486 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -22.488 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: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -301.184852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.184852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.184852 (E_RNA) where: Base-Base interactions energy: -194.106 where: short stacking energy: -87.331 Base-Backbone interact. energy: -1.248 local terms energy: -105.830929 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -16.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -327.837514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.837514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.837514 (E_RNA) where: Base-Base interactions energy: -206.127 where: short stacking energy: -101.506 Base-Backbone interact. energy: -0.382 local terms energy: -121.329343 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -24.609 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: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -263.757851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.757851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.757851 (E_RNA) where: Base-Base interactions energy: -148.776 where: short stacking energy: -76.138 Base-Backbone interact. energy: -0.726 local terms energy: -114.256496 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -20.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -151.525406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.525406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.525406 (E_RNA) where: Base-Base interactions energy: -63.164 where: short stacking energy: -47.155 Base-Backbone interact. energy: -0.675 local terms energy: -87.686941 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -3.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -492.167285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.167285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167285 (E_RNA) where: Base-Base interactions energy: -332.943 where: short stacking energy: -149.172 Base-Backbone interact. energy: 0.066 local terms energy: -159.290364 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -490.330964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.330964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.330964 (E_RNA) where: Base-Base interactions energy: -332.183 where: short stacking energy: -142.653 Base-Backbone interact. energy: -0.532 local terms energy: -157.615952 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -44.118 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: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -453.971456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.971456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.971456 (E_RNA) where: Base-Base interactions energy: -304.047 where: short stacking energy: -123.989 Base-Backbone interact. energy: 1.223 local terms energy: -151.147396 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -34.594 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -33.283 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: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -443.741762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.741762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.741762 (E_RNA) where: Base-Base interactions energy: -299.544 where: short stacking energy: -125.566 Base-Backbone interact. energy: -0.100 local terms energy: -144.097866 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -398.298804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.298804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.298804 (E_RNA) where: Base-Base interactions energy: -267.917 where: short stacking energy: -120.480 Base-Backbone interact. energy: 2.919 local terms energy: -133.300672 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -29.622 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: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -417.403801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.403801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.403801 (E_RNA) where: Base-Base interactions energy: -279.426 where: short stacking energy: -131.887 Base-Backbone interact. energy: -0.472 local terms energy: -137.505071 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -372.417722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.417722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.417722 (E_RNA) where: Base-Base interactions energy: -244.173 where: short stacking energy: -104.126 Base-Backbone interact. energy: 0.532 local terms energy: -128.776081 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.884 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -312.965472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.965472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.965472 (E_RNA) where: Base-Base interactions energy: -190.602 where: short stacking energy: -80.741 Base-Backbone interact. energy: -0.150 local terms energy: -122.213529 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -255.918509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.918509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.918509 (E_RNA) where: Base-Base interactions energy: -163.842 where: short stacking energy: -68.057 Base-Backbone interact. energy: 0.587 local terms energy: -92.663421 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -145.849531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.849531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.849531 (E_RNA) where: Base-Base interactions energy: -66.384 where: short stacking energy: -22.516 Base-Backbone interact. energy: 4.521 local terms energy: -83.986711 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: 16.019 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: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -508.823597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.823597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.823597 (E_RNA) where: Base-Base interactions energy: -347.842 where: short stacking energy: -156.080 Base-Backbone interact. energy: 1.842 local terms energy: -162.823762 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -45.271 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: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -481.323096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.323096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.323096 (E_RNA) where: Base-Base interactions energy: -327.728 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.092 local terms energy: -153.503354 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -40.875 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -465.739030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.739030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.739030 (E_RNA) where: Base-Base interactions energy: -309.768 where: short stacking energy: -128.443 Base-Backbone interact. energy: -0.516 local terms energy: -155.455120 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -450.318102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.318102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.318102 (E_RNA) where: Base-Base interactions energy: -294.814 where: short stacking energy: -131.431 Base-Backbone interact. energy: -0.257 local terms energy: -155.246905 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -394.121501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.121501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.121501 (E_RNA) where: Base-Base interactions energy: -240.918 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.031 local terms energy: -153.172293 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -36.217 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: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -427.126419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.126419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.126419 (E_RNA) where: Base-Base interactions energy: -295.153 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.318 local terms energy: -131.655685 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -339.082685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.082685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.082685 (E_RNA) where: Base-Base interactions energy: -217.779 where: short stacking energy: -96.131 Base-Backbone interact. energy: -0.305 local terms energy: -120.998747 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -25.083 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -332.019154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.019154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019154 (E_RNA) where: Base-Base interactions energy: -208.250 where: short stacking energy: -97.116 Base-Backbone interact. energy: -0.223 local terms energy: -123.546041 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -23.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -246.258726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.258726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.258726 (E_RNA) where: Base-Base interactions energy: -138.291 where: short stacking energy: -81.099 Base-Backbone interact. energy: -0.192 local terms energy: -107.776268 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -13.967 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -129.217372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.217372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.217372 (E_RNA) where: Base-Base interactions energy: -38.169 where: short stacking energy: -34.805 Base-Backbone interact. energy: -0.290 local terms energy: -90.758619 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: 3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -506.444648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.444648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.444648 (E_RNA) where: Base-Base interactions energy: -347.937 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.804 local terms energy: -157.703986 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -33.190 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -47.775 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: 9 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -492.913856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.913856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.913856 (E_RNA) where: Base-Base interactions energy: -331.854 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.064 local terms energy: -160.996335 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -33.372 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -463.052632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.052632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.052632 (E_RNA) where: Base-Base interactions energy: -311.205 where: short stacking energy: -142.813 Base-Backbone interact. energy: -0.109 local terms energy: -151.739027 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -454.677733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.677733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.677733 (E_RNA) where: Base-Base interactions energy: -303.519 where: short stacking energy: -142.477 Base-Backbone interact. energy: -0.784 local terms energy: -150.374456 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -39.015 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: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -426.236674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.236674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.236674 (E_RNA) where: Base-Base interactions energy: -288.671 where: short stacking energy: -118.721 Base-Backbone interact. energy: 0.021 local terms energy: -137.586601 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -356.223154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.223154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.223154 (E_RNA) where: Base-Base interactions energy: -221.005 where: short stacking energy: -96.295 Base-Backbone interact. energy: -0.967 local terms energy: -134.251476 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -367.900833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.900833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900833 (E_RNA) where: Base-Base interactions energy: -233.442 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.124 local terms energy: -134.334066 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -29.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -364.729904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.729904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.729904 (E_RNA) where: Base-Base interactions energy: -229.942 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.673 local terms energy: -134.115273 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -235.301965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.301965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.301965 (E_RNA) where: Base-Base interactions energy: -133.879 where: short stacking energy: -63.447 Base-Backbone interact. energy: -0.460 local terms energy: -100.962684 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -4.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -135.442578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.442578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.442578 (E_RNA) where: Base-Base interactions energy: -49.670 where: short stacking energy: -49.670 Base-Backbone interact. energy: -1.130 local terms energy: -84.642367 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -10.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -499.329644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329644 (E_RNA) where: Base-Base interactions energy: -344.955 where: short stacking energy: -152.173 Base-Backbone interact. energy: 0.481 local terms energy: -154.855409 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -491.891102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.891102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.891102 (E_RNA) where: Base-Base interactions energy: -330.401 where: short stacking energy: -146.912 Base-Backbone interact. energy: -0.923 local terms energy: -160.567070 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.586 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: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -457.064086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.064086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.064086 (E_RNA) where: Base-Base interactions energy: -301.539 where: short stacking energy: -133.601 Base-Backbone interact. energy: -0.541 local terms energy: -154.984205 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -41.381 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: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -447.146706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.146706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.146706 (E_RNA) where: Base-Base interactions energy: -294.806 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.530 local terms energy: -151.810751 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -41.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -422.459028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.459028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.459028 (E_RNA) where: Base-Base interactions energy: -290.443 where: short stacking energy: -119.397 Base-Backbone interact. energy: -0.867 local terms energy: -131.148972 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -27.840 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -341.652977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.652977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.652977 (E_RNA) where: Base-Base interactions energy: -208.232 where: short stacking energy: -92.605 Base-Backbone interact. energy: -0.658 local terms energy: -132.763505 where: bonds (distance) C4'-P energy: -30.220 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -20.062 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -339.042281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.042281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.042281 (E_RNA) where: Base-Base interactions energy: -216.353 where: short stacking energy: -83.037 Base-Backbone interact. energy: -0.310 local terms energy: -122.379681 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -23.637 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: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -366.631555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.631555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.631555 (E_RNA) where: Base-Base interactions energy: -228.042 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.421 local terms energy: -138.168716 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -33.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -254.961589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.961589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.961589 (E_RNA) where: Base-Base interactions energy: -144.340 where: short stacking energy: -72.714 Base-Backbone interact. energy: -1.219 local terms energy: -109.401907 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -13.032 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -134.441211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.441211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.441211 (E_RNA) where: Base-Base interactions energy: -47.886 where: short stacking energy: -46.422 Base-Backbone interact. energy: 0.245 local terms energy: -86.800171 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -500.646965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.646965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.646965 (E_RNA) where: Base-Base interactions energy: -339.189 where: short stacking energy: -147.326 Base-Backbone interact. energy: -0.835 local terms energy: -160.622667 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -42.486 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: 9 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -478.707676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.707676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.707676 (E_RNA) where: Base-Base interactions energy: -328.370 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.157 local terms energy: -150.180692 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -46.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -456.575162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.575162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.575162 (E_RNA) where: Base-Base interactions energy: -305.191 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.277 local terms energy: -151.107173 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -38.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -432.811886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.811886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.811886 (E_RNA) where: Base-Base interactions energy: -279.971 where: short stacking energy: -123.415 Base-Backbone interact. energy: 0.008 local terms energy: -152.848360 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -35.391 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: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -413.903216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.903216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.903216 (E_RNA) where: Base-Base interactions energy: -285.228 where: short stacking energy: -120.945 Base-Backbone interact. energy: -1.088 local terms energy: -127.587060 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -29.309 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -350.544940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.544940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.544940 (E_RNA) where: Base-Base interactions energy: -218.404 where: short stacking energy: -100.839 Base-Backbone interact. energy: -1.365 local terms energy: -130.775700 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -365.007498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.007498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.007498 (E_RNA) where: Base-Base interactions energy: -242.807 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.531 local terms energy: -121.669571 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -19.486 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -331.947089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.947089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.947089 (E_RNA) where: Base-Base interactions energy: -198.921 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.771 local terms energy: -132.255037 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -25.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -146.780226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.780226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.780226 (E_RNA) where: Base-Base interactions energy: -56.566 where: short stacking energy: -48.167 Base-Backbone interact. energy: -0.235 local terms energy: -89.978901 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -239.698712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.698712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.698712 (E_RNA) where: Base-Base interactions energy: -146.119 where: short stacking energy: -73.108 Base-Backbone interact. energy: -0.995 local terms energy: -92.584605 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -9.626 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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -506.387494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.387494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387494 (E_RNA) where: Base-Base interactions energy: -347.756 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.500 local terms energy: -158.131608 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -33.540 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -476.119824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.119824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.119824 (E_RNA) where: Base-Base interactions energy: -314.729 where: short stacking energy: -140.212 Base-Backbone interact. energy: -0.059 local terms energy: -161.332028 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -472.535803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.535803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.535803 (E_RNA) where: Base-Base interactions energy: -321.210 where: short stacking energy: -132.216 Base-Backbone interact. energy: 0.516 local terms energy: -151.841749 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -38.170 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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -441.113135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.113135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.113135 (E_RNA) where: Base-Base interactions energy: -291.495 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.019 local terms energy: -149.598504 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -42.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -428.634537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.634537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.634537 (E_RNA) where: Base-Base interactions energy: -289.131 where: short stacking energy: -111.541 Base-Backbone interact. energy: -0.398 local terms energy: -139.105435 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -26.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -379.105383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.105383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.105383 (E_RNA) where: Base-Base interactions energy: -236.594 where: short stacking energy: -121.516 Base-Backbone interact. energy: -0.547 local terms energy: -141.964887 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -344.430934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.430934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.430934 (E_RNA) where: Base-Base interactions energy: -225.675 where: short stacking energy: -100.708 Base-Backbone interact. energy: -0.732 local terms energy: -118.023899 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -319.447226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.447226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.447226 (E_RNA) where: Base-Base interactions energy: -186.147 where: short stacking energy: -93.371 Base-Backbone interact. energy: -0.211 local terms energy: -133.089065 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -32.039 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -25.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -139.296746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.296746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.296746 (E_RNA) where: Base-Base interactions energy: -48.601 where: short stacking energy: -30.035 Base-Backbone interact. energy: -1.038 local terms energy: -89.658315 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -5.034 tors. eta vs tors. theta energy: 0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -225.609820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.609820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.609820 (E_RNA) where: Base-Base interactions energy: -117.378 where: short stacking energy: -54.317 Base-Backbone interact. energy: -0.797 local terms energy: -107.434832 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -505.177466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.177466 (E_RNA) where: Base-Base interactions energy: -337.998 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.336 local terms energy: -166.843130 where: bonds (distance) C4'-P energy: -33.099 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -484.261167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.261167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.261167 (E_RNA) where: Base-Base interactions energy: -322.793 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.618 local terms energy: -160.849811 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -455.357973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.357973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.357973 (E_RNA) where: Base-Base interactions energy: -306.678 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.121 local terms energy: -148.559221 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -471.013569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.013569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.013569 (E_RNA) where: Base-Base interactions energy: -316.663 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.417 local terms energy: -153.933199 where: bonds (distance) C4'-P energy: -28.720 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -41.830 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: 316 Temperature: 1.100000 Total energy: -441.405351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.405351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.405351 (E_RNA) where: Base-Base interactions energy: -292.202 where: short stacking energy: -125.592 Base-Backbone interact. energy: -0.992 local terms energy: -148.211430 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -364.950386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.950386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.950386 (E_RNA) where: Base-Base interactions energy: -231.865 where: short stacking energy: -114.337 Base-Backbone interact. energy: -0.408 local terms energy: -132.676567 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -329.505898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.505898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.505898 (E_RNA) where: Base-Base interactions energy: -211.207 where: short stacking energy: -98.559 Base-Backbone interact. energy: -0.096 local terms energy: -118.202880 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -24.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -311.209014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.209014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.209014 (E_RNA) where: Base-Base interactions energy: -199.997 where: short stacking energy: -99.138 Base-Backbone interact. energy: 0.441 local terms energy: -111.653212 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -253.331369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.331369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.331369 (E_RNA) where: Base-Base interactions energy: -146.754 where: short stacking energy: -77.529 Base-Backbone interact. energy: 0.269 local terms energy: -106.845972 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -33.254 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -16.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -135.991767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.991767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.991767 (E_RNA) where: Base-Base interactions energy: -50.617 where: short stacking energy: -24.653 Base-Backbone interact. energy: -1.287 local terms energy: -84.088465 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -505.900858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.900858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.900858 (E_RNA) where: Base-Base interactions energy: -342.671 where: short stacking energy: -149.548 Base-Backbone interact. energy: -0.144 local terms energy: -163.085352 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -47.039 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: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -483.421904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.421904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.421904 (E_RNA) where: Base-Base interactions energy: -325.011 where: short stacking energy: -143.578 Base-Backbone interact. energy: -0.162 local terms energy: -158.248888 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -48.458 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: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -440.706584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.706584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.706584 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -139.551 Base-Backbone interact. energy: -1.474 local terms energy: -140.724041 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -466.001246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.001246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001246 (E_RNA) where: Base-Base interactions energy: -325.197 where: short stacking energy: -133.858 Base-Backbone interact. energy: -0.826 local terms energy: -139.978358 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -43.870 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -430.204938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.204938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.204938 (E_RNA) where: Base-Base interactions energy: -298.461 where: short stacking energy: -118.811 Base-Backbone interact. energy: -0.386 local terms energy: -131.357376 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -380.247530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.247530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.247530 (E_RNA) where: Base-Base interactions energy: -250.040 where: short stacking energy: -116.432 Base-Backbone interact. energy: -0.054 local terms energy: -130.154160 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -36.219 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -30.465 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: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -395.208276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.208276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.208276 (E_RNA) where: Base-Base interactions energy: -258.087 where: short stacking energy: -112.170 Base-Backbone interact. energy: 1.481 local terms energy: -138.602729 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -313.281775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.281775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.281775 (E_RNA) where: Base-Base interactions energy: -199.875 where: short stacking energy: -93.797 Base-Backbone interact. energy: 0.037 local terms energy: -113.443950 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -24.180 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: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -257.869737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.869737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.869737 (E_RNA) where: Base-Base interactions energy: -153.807 where: short stacking energy: -55.876 Base-Backbone interact. energy: 0.094 local terms energy: -104.156473 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -19.699 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: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -129.821128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.821128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.821128 (E_RNA) where: Base-Base interactions energy: -48.711 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.410 local terms energy: -80.700375 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: 2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -506.832988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.832988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832988 (E_RNA) where: Base-Base interactions energy: -342.509 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.093 local terms energy: -164.231479 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -44.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -459.531797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.531797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.531797 (E_RNA) where: Base-Base interactions energy: -310.034 where: short stacking energy: -144.307 Base-Backbone interact. energy: -1.300 local terms energy: -148.198094 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -43.496 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -473.916119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.916119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.916119 (E_RNA) where: Base-Base interactions energy: -310.626 where: short stacking energy: -132.289 Base-Backbone interact. energy: -0.304 local terms energy: -162.985690 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -33.661 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -43.377 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -423.697316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.697316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.697316 (E_RNA) where: Base-Base interactions energy: -274.023 where: short stacking energy: -120.965 Base-Backbone interact. energy: -1.341 local terms energy: -148.333664 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -33.811 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -429.394634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.394634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.394634 (E_RNA) where: Base-Base interactions energy: -288.794 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.195 local terms energy: -140.406122 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -352.362521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.362521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.362521 (E_RNA) where: Base-Base interactions energy: -218.908 where: short stacking energy: -102.607 Base-Backbone interact. energy: -0.777 local terms energy: -132.677704 where: bonds (distance) C4'-P energy: -28.878 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -30.633 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: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -391.879057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.879057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.879057 (E_RNA) where: Base-Base interactions energy: -262.766 where: short stacking energy: -102.632 Base-Backbone interact. energy: -1.777 local terms energy: -127.336145 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -18.268 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -327.540951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.540951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.540951 (E_RNA) where: Base-Base interactions energy: -220.268 where: short stacking energy: -90.607 Base-Backbone interact. energy: 0.142 local terms energy: -107.414736 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -21.520 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: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -145.023171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.023171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.023171 (E_RNA) where: Base-Base interactions energy: -45.152 where: short stacking energy: -37.819 Base-Backbone interact. energy: -0.503 local terms energy: -99.368021 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -10.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -192.206164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.206164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.206164 (E_RNA) where: Base-Base interactions energy: -101.993 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.138 local terms energy: -90.075417 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: 0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -501.786319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.786319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.786319 (E_RNA) where: Base-Base interactions energy: -340.526 where: short stacking energy: -154.567 Base-Backbone interact. energy: -0.301 local terms energy: -160.959116 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -36.012 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -45.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -495.556904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.556904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.556904 (E_RNA) where: Base-Base interactions energy: -339.057 where: short stacking energy: -143.100 Base-Backbone interact. energy: -0.546 local terms energy: -155.953923 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -29.232 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -45.496 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -451.958979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.958979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.958979 (E_RNA) where: Base-Base interactions energy: -309.350 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.591 local terms energy: -142.017668 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -36.740 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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -466.580841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.580841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.580841 (E_RNA) where: Base-Base interactions energy: -307.693 where: short stacking energy: -137.088 Base-Backbone interact. energy: -0.351 local terms energy: -158.536882 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -42.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -398.524242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.524242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.524242 (E_RNA) where: Base-Base interactions energy: -259.880 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.608 local terms energy: -138.036902 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -36.112 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -399.675535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.675535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.675535 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -115.365 Base-Backbone interact. energy: -0.149 local terms energy: -140.416949 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -342.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.316524 (E_RNA) where: Base-Base interactions energy: -215.161 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.438 local terms energy: -126.717210 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -327.126055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.126055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.126055 (E_RNA) where: Base-Base interactions energy: -206.861 where: short stacking energy: -94.169 Base-Backbone interact. energy: -0.263 local terms energy: -120.001632 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -25.911 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -140.587609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.587609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.587609 (E_RNA) where: Base-Base interactions energy: -60.936 where: short stacking energy: -45.328 Base-Backbone interact. energy: 0.284 local terms energy: -79.935521 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -135.914965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.914965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.914965 (E_RNA) where: Base-Base interactions energy: -55.866 where: short stacking energy: -27.667 Base-Backbone interact. energy: -1.088 local terms energy: -78.960893 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: 7.428 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: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -509.203804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.203804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.203804 (E_RNA) where: Base-Base interactions energy: -351.346 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.012 local terms energy: -157.845801 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -42.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -484.092405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.092405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.092405 (E_RNA) where: Base-Base interactions energy: -323.638 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.488 local terms energy: -159.965594 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -41.456 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: 320 Temperature: 1.000000 Total energy: -448.734003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.734003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.734003 (E_RNA) where: Base-Base interactions energy: -297.832 where: short stacking energy: -130.337 Base-Backbone interact. energy: -0.225 local terms energy: -150.676345 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -436.908527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.908527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.908527 (E_RNA) where: Base-Base interactions energy: -295.554 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.384 local terms energy: -140.969903 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -35.638 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: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -450.955143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.955143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.955143 (E_RNA) where: Base-Base interactions energy: -302.081 where: short stacking energy: -132.743 Base-Backbone interact. energy: -0.174 local terms energy: -148.700322 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -380.936429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.936429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.936429 (E_RNA) where: Base-Base interactions energy: -241.980 where: short stacking energy: -113.675 Base-Backbone interact. energy: -1.217 local terms energy: -137.739032 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -36.743 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: 7, replica: 1 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -345.288358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.288358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.288358 (E_RNA) where: Base-Base interactions energy: -222.409 where: short stacking energy: -103.801 Base-Backbone interact. energy: -0.602 local terms energy: -122.277482 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -12.214 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: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -356.926934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.926934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.926934 (E_RNA) where: Base-Base interactions energy: -229.815 where: short stacking energy: -96.499 Base-Backbone interact. energy: -0.036 local terms energy: -127.075390 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -21.313 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -144.900688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.900688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.900688 (E_RNA) where: Base-Base interactions energy: -66.526 where: short stacking energy: -51.290 Base-Backbone interact. energy: 3.649 local terms energy: -82.023741 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: 3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -132.629690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.629690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.629690 (E_RNA) where: Base-Base interactions energy: -47.094 where: short stacking energy: -44.386 Base-Backbone interact. energy: -0.340 local terms energy: -85.195788 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -506.384170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.384170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.384170 (E_RNA) where: Base-Base interactions energy: -354.028 where: short stacking energy: -160.512 Base-Backbone interact. energy: -0.108 local terms energy: -152.248731 where: bonds (distance) C4'-P energy: -19.387 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -45.440 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: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -490.699655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.699655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.699655 (E_RNA) where: Base-Base interactions energy: -326.121 where: short stacking energy: -145.830 Base-Backbone interact. energy: -0.091 local terms energy: -164.487237 where: bonds (distance) C4'-P energy: -31.794 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -445.790882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.790882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.790882 (E_RNA) where: Base-Base interactions energy: -297.428 where: short stacking energy: -130.710 Base-Backbone interact. energy: -0.264 local terms energy: -148.099062 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -43.484 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: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -427.660748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.660748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.660748 (E_RNA) where: Base-Base interactions energy: -283.709 where: short stacking energy: -121.187 Base-Backbone interact. energy: -1.039 local terms energy: -142.912395 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -32.650 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: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -424.491026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.491026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.491026 (E_RNA) where: Base-Base interactions energy: -283.881 where: short stacking energy: -124.021 Base-Backbone interact. energy: -1.302 local terms energy: -139.307752 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -371.210138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.210138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.210138 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.213 local terms energy: -134.367770 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -34.082 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: 1 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -333.078888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.078888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.078888 (E_RNA) where: Base-Base interactions energy: -212.815 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.120 local terms energy: -120.144456 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -20.547 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: 321 Temperature: 1.250000 Total energy: -330.413458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.413458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.413458 (E_RNA) where: Base-Base interactions energy: -207.004 where: short stacking energy: -92.810 Base-Backbone interact. energy: -0.382 local terms energy: -123.027402 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -28.597 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: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -158.200159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.200159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.200159 (E_RNA) where: Base-Base interactions energy: -54.921 where: short stacking energy: -50.112 Base-Backbone interact. energy: 0.072 local terms energy: -103.350672 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -5.673 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -139.872425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.872425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.872425 (E_RNA) where: Base-Base interactions energy: -54.849 where: short stacking energy: -43.071 Base-Backbone interact. energy: 0.474 local terms energy: -85.496896 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -489.468523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.468523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.468523 (E_RNA) where: Base-Base interactions energy: -327.570 where: short stacking energy: -148.142 Base-Backbone interact. energy: -0.469 local terms energy: -161.429315 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -43.968 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: 5 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -498.316112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.316112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.316112 (E_RNA) where: Base-Base interactions energy: -339.086 where: short stacking energy: -153.711 Base-Backbone interact. energy: 0.392 local terms energy: -159.621772 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -454.563400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.563400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.563400 (E_RNA) where: Base-Base interactions energy: -309.339 where: short stacking energy: -132.696 Base-Backbone interact. energy: 0.051 local terms energy: -145.275514 where: bonds (distance) C4'-P energy: -36.615 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -446.594649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.594649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.594649 (E_RNA) where: Base-Base interactions energy: -292.783 where: short stacking energy: -131.164 Base-Backbone interact. energy: 0.259 local terms energy: -154.070442 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -40.638 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -444.224631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.224631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.224631 (E_RNA) where: Base-Base interactions energy: -303.461 where: short stacking energy: -134.723 Base-Backbone interact. energy: 0.234 local terms energy: -140.997639 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -389.628055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628055 (E_RNA) where: Base-Base interactions energy: -257.508 where: short stacking energy: -122.585 Base-Backbone interact. energy: -0.673 local terms energy: -131.447223 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -30.596 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: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -356.105116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.105116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.105116 (E_RNA) where: Base-Base interactions energy: -232.023 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.073 local terms energy: -124.009392 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -28.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -328.759449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.759449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.759449 (E_RNA) where: Base-Base interactions energy: -218.412 where: short stacking energy: -86.079 Base-Backbone interact. energy: 1.428 local terms energy: -111.775287 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -20.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -141.626592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.626592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.626592 (E_RNA) where: Base-Base interactions energy: -47.848 where: short stacking energy: -46.905 Base-Backbone interact. energy: 0.285 local terms energy: -94.063980 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -131.755157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.755157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.755157 (E_RNA) where: Base-Base interactions energy: -67.081 where: short stacking energy: -48.312 Base-Backbone interact. energy: 0.616 local terms energy: -65.289939 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: 7.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -488.631042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.631042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.631042 (E_RNA) where: Base-Base interactions energy: -333.274 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.958 local terms energy: -154.398836 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.610 tors. eta vs tors. theta energy: -42.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -506.485235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.485235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.485235 (E_RNA) where: Base-Base interactions energy: -340.897 where: short stacking energy: -157.567 Base-Backbone interact. energy: -0.305 local terms energy: -165.283582 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -445.974076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.974076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.974076 (E_RNA) where: Base-Base interactions energy: -304.977 where: short stacking energy: -135.550 Base-Backbone interact. energy: 1.852 local terms energy: -142.849973 where: bonds (distance) C4'-P energy: -31.150 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -454.226455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.226455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.226455 (E_RNA) where: Base-Base interactions energy: -312.005 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.033 local terms energy: -142.189349 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -18.192 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: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -442.704841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.704841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.704841 (E_RNA) where: Base-Base interactions energy: -291.165 where: short stacking energy: -120.956 Base-Backbone interact. energy: -0.613 local terms energy: -150.926786 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -368.353154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.353154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.353154 (E_RNA) where: Base-Base interactions energy: -243.745 where: short stacking energy: -126.635 Base-Backbone interact. energy: -0.061 local terms energy: -124.547791 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -357.544311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.544311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.544311 (E_RNA) where: Base-Base interactions energy: -223.617 where: short stacking energy: -109.248 Base-Backbone interact. energy: -0.016 local terms energy: -133.910715 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -304.686929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.686929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.686929 (E_RNA) where: Base-Base interactions energy: -189.866 where: short stacking energy: -85.643 Base-Backbone interact. energy: 0.527 local terms energy: -115.348015 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -14.459 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: 323 Temperature: 1.300000 Total energy: -155.430995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.430995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.430995 (E_RNA) where: Base-Base interactions energy: -69.054 where: short stacking energy: -52.075 Base-Backbone interact. energy: -0.025 local terms energy: -86.351811 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -0.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -134.906582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.906582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.906582 (E_RNA) where: Base-Base interactions energy: -48.969 where: short stacking energy: -47.538 Base-Backbone interact. energy: 4.475 local terms energy: -90.412312 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -511.251036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.251036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.251036 (E_RNA) where: Base-Base interactions energy: -341.486 where: short stacking energy: -149.880 Base-Backbone interact. energy: -0.178 local terms energy: -169.586973 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -46.751 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: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -477.969818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.969818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.969818 (E_RNA) where: Base-Base interactions energy: -315.972 where: short stacking energy: -131.962 Base-Backbone interact. energy: -0.142 local terms energy: -161.855579 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -42.469 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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -453.901623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.901623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.901623 (E_RNA) where: Base-Base interactions energy: -307.739 where: short stacking energy: -128.180 Base-Backbone interact. energy: -0.147 local terms energy: -146.015545 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -446.920961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.920961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.920961 (E_RNA) where: Base-Base interactions energy: -313.006 where: short stacking energy: -134.516 Base-Backbone interact. energy: -0.363 local terms energy: -133.552134 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -422.593413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.593413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.593413 (E_RNA) where: Base-Base interactions energy: -286.295 where: short stacking energy: -117.997 Base-Backbone interact. energy: -0.217 local terms energy: -136.081486 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -36.323 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: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -406.978245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.978245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.978245 (E_RNA) where: Base-Base interactions energy: -263.597 where: short stacking energy: -118.850 Base-Backbone interact. energy: -0.120 local terms energy: -143.261223 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -364.484249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.484249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.484249 (E_RNA) where: Base-Base interactions energy: -238.680 where: short stacking energy: -102.327 Base-Backbone interact. energy: 0.422 local terms energy: -126.225672 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -296.120069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.120069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.120069 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -72.284 Base-Backbone interact. energy: -1.623 local terms energy: -114.358701 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -16.525 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -147.905406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.905406 (E_RNA) where: Base-Base interactions energy: -54.180 where: short stacking energy: -54.180 Base-Backbone interact. energy: 3.482 local terms energy: -97.207953 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -3.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -126.273648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.273648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.273648 (E_RNA) where: Base-Base interactions energy: -38.824 where: short stacking energy: -38.608 Base-Backbone interact. energy: 2.307 local terms energy: -89.756439 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -3.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -505.672507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.672507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.672507 (E_RNA) where: Base-Base interactions energy: -341.660 where: short stacking energy: -143.393 Base-Backbone interact. energy: 1.126 local terms energy: -165.137974 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -34.584 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -476.416966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.416966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.416966 (E_RNA) where: Base-Base interactions energy: -316.720 where: short stacking energy: -134.270 Base-Backbone interact. energy: 0.021 local terms energy: -159.717897 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -32.312 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -41.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -453.531490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.531490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.531490 (E_RNA) where: Base-Base interactions energy: -310.337 where: short stacking energy: -137.033 Base-Backbone interact. energy: 0.212 local terms energy: -143.407050 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -31.947 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -469.752476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.752476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.752476 (E_RNA) where: Base-Base interactions energy: -312.484 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.237 local terms energy: -157.031061 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -34.546 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -41.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -429.781169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.781169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.781169 (E_RNA) where: Base-Base interactions energy: -286.146 where: short stacking energy: -125.204 Base-Backbone interact. energy: -0.471 local terms energy: -143.163927 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -386.115387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.115387 (E_RNA) where: Base-Base interactions energy: -257.439 where: short stacking energy: -105.692 Base-Backbone interact. energy: 0.811 local terms energy: -129.487220 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -417.865500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.865500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.865500 (E_RNA) where: Base-Base interactions energy: -278.644 where: short stacking energy: -130.954 Base-Backbone interact. energy: -0.427 local terms energy: -138.794154 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -43.606 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: 325 Temperature: 1.250000 Total energy: -338.125200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.125200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.125200 (E_RNA) where: Base-Base interactions energy: -211.330 where: short stacking energy: -99.673 Base-Backbone interact. energy: -1.719 local terms energy: -125.076364 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -144.039242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.039242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.039242 (E_RNA) where: Base-Base interactions energy: -49.010 where: short stacking energy: -27.540 Base-Backbone interact. energy: -0.392 local terms energy: -94.636475 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 10.847 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -137.712271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.712271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.712271 (E_RNA) where: Base-Base interactions energy: -45.473 where: short stacking energy: -31.424 Base-Backbone interact. energy: 0.105 local terms energy: -92.344363 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: 0.284 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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -482.532480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.532480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.532480 (E_RNA) where: Base-Base interactions energy: -324.853 where: short stacking energy: -139.705 Base-Backbone interact. energy: 0.609 local terms energy: -158.287744 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -37.381 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: 326 Temperature: 0.950000 Total energy: -502.535016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.535016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.535016 (E_RNA) where: Base-Base interactions energy: -334.393 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.397 local terms energy: -167.745603 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -36.091 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -47.970 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: 8 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -447.201233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.201233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.201233 (E_RNA) where: Base-Base interactions energy: -298.484 where: short stacking energy: -143.567 Base-Backbone interact. energy: -0.218 local terms energy: -148.499282 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -448.958445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.958445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.958445 (E_RNA) where: Base-Base interactions energy: -301.447 where: short stacking energy: -133.148 Base-Backbone interact. energy: -1.292 local terms energy: -146.220256 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -39.722 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -431.463451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.463451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.463451 (E_RNA) where: Base-Base interactions energy: -293.232 where: short stacking energy: -111.827 Base-Backbone interact. energy: -0.694 local terms energy: -137.536976 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -38.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -393.297738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.297738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.297738 (E_RNA) where: Base-Base interactions energy: -253.729 where: short stacking energy: -119.524 Base-Backbone interact. energy: -0.240 local terms energy: -139.328903 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -34.621 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: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -434.239350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.239350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.239350 (E_RNA) where: Base-Base interactions energy: -278.547 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.600 local terms energy: -155.092418 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.487 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: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -382.253649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.253649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.253649 (E_RNA) where: Base-Base interactions energy: -249.863 where: short stacking energy: -116.282 Base-Backbone interact. energy: -0.470 local terms energy: -131.920579 where: bonds (distance) C4'-P energy: -25.077 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -34.267 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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -142.450485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.450485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.450485 (E_RNA) where: Base-Base interactions energy: -61.566 where: short stacking energy: -61.566 Base-Backbone interact. energy: 0.222 local terms energy: -81.106867 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -141.008307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.008307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.008307 (E_RNA) where: Base-Base interactions energy: -58.585 where: short stacking energy: -54.260 Base-Backbone interact. energy: -0.491 local terms energy: -81.932541 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -6.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -497.156887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.156887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.156887 (E_RNA) where: Base-Base interactions energy: -339.191 where: short stacking energy: -151.534 Base-Backbone interact. energy: -0.022 local terms energy: -157.943224 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -47.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -499.770238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.770238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.770238 (E_RNA) where: Base-Base interactions energy: -340.635 where: short stacking energy: -144.925 Base-Backbone interact. energy: -0.114 local terms energy: -159.021818 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.792 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -452.202670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.202670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.202670 (E_RNA) where: Base-Base interactions energy: -294.733 where: short stacking energy: -133.947 Base-Backbone interact. energy: -0.138 local terms energy: -157.331570 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -453.158545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.158545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.158545 (E_RNA) where: Base-Base interactions energy: -312.067 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.912 local terms energy: -140.179528 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -42.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -430.314798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.314798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.314798 (E_RNA) where: Base-Base interactions energy: -293.930 where: short stacking energy: -117.502 Base-Backbone interact. energy: -0.181 local terms energy: -136.203517 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -33.097 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: 6 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -372.969059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.969059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969059 (E_RNA) where: Base-Base interactions energy: -245.048 where: short stacking energy: -120.845 Base-Backbone interact. energy: -0.893 local terms energy: -127.028538 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -365.954280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.954280 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -109.519 Base-Backbone interact. energy: -0.500 local terms energy: -121.994162 where: bonds (distance) C4'-P energy: -19.434 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -26.583 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -345.826222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.826222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.826222 (E_RNA) where: Base-Base interactions energy: -223.699 where: short stacking energy: -102.857 Base-Backbone interact. energy: 0.211 local terms energy: -122.337855 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -150.158451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.158451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.158451 (E_RNA) where: Base-Base interactions energy: -57.737 where: short stacking energy: -50.655 Base-Backbone interact. energy: -0.068 local terms energy: -92.353477 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -8.775 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: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -142.927048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.927048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.927048 (E_RNA) where: Base-Base interactions energy: -52.469 where: short stacking energy: -44.313 Base-Backbone interact. energy: -0.522 local terms energy: -89.936235 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -3.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -509.613813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.613813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.613813 (E_RNA) where: Base-Base interactions energy: -341.574 where: short stacking energy: -153.935 Base-Backbone interact. energy: -0.475 local terms energy: -167.565067 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -46.408 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: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -490.247162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.247162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.247162 (E_RNA) where: Base-Base interactions energy: -331.175 where: short stacking energy: -148.667 Base-Backbone interact. energy: -0.055 local terms energy: -159.017331 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -46.827 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: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -457.565191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.565191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.565191 (E_RNA) where: Base-Base interactions energy: -306.968 where: short stacking energy: -128.316 Base-Backbone interact. energy: 0.028 local terms energy: -150.625217 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -38.565 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: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -445.793055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.793055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.793055 (E_RNA) where: Base-Base interactions energy: -307.546 where: short stacking energy: -130.154 Base-Backbone interact. energy: -0.002 local terms energy: -138.244969 where: bonds (distance) C4'-P energy: -25.851 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -443.502555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.502555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.502555 (E_RNA) where: Base-Base interactions energy: -298.469 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.013 local terms energy: -145.019807 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -399.354595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.354595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.354595 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.852 local terms energy: -138.231267 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -357.365854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.365854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.365854 (E_RNA) where: Base-Base interactions energy: -237.931 where: short stacking energy: -99.978 Base-Backbone interact. energy: -0.272 local terms energy: -119.163388 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -318.951603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.951603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.951603 (E_RNA) where: Base-Base interactions energy: -215.515 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.638 local terms energy: -102.798446 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -155.571401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.571401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.571401 (E_RNA) where: Base-Base interactions energy: -67.475 where: short stacking energy: -53.708 Base-Backbone interact. energy: -0.103 local terms energy: -87.993673 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -5.377 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: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -133.419520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.419520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.419520 (E_RNA) where: Base-Base interactions energy: -49.871 where: short stacking energy: -39.040 Base-Backbone interact. energy: -1.838 local terms energy: -81.710484 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -4.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -513.679657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.679657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.679657 (E_RNA) where: Base-Base interactions energy: -351.333 where: short stacking energy: -151.678 Base-Backbone interact. energy: -0.133 local terms energy: -162.213641 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -49.716 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: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -492.292479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.292479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.292479 (E_RNA) where: Base-Base interactions energy: -326.862 where: short stacking energy: -139.663 Base-Backbone interact. energy: -0.662 local terms energy: -164.769133 where: bonds (distance) C4'-P energy: -34.406 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -467.609054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.609054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.609054 (E_RNA) where: Base-Base interactions energy: -318.450 where: short stacking energy: -136.614 Base-Backbone interact. energy: 1.612 local terms energy: -150.771316 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -450.543968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.543968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.543968 (E_RNA) where: Base-Base interactions energy: -310.234 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.205 local terms energy: -140.105511 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -34.005 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -40.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -445.259035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.259035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.259035 (E_RNA) where: Base-Base interactions energy: -300.870 where: short stacking energy: -134.428 Base-Backbone interact. energy: -0.474 local terms energy: -143.915003 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -40.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -398.717019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.717019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.717019 (E_RNA) where: Base-Base interactions energy: -257.049 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.412 local terms energy: -141.255553 where: bonds (distance) C4'-P energy: -32.731 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -335.732341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.732341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.732341 (E_RNA) where: Base-Base interactions energy: -207.909 where: short stacking energy: -98.457 Base-Backbone interact. energy: -0.277 local terms energy: -127.545712 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -322.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.894760 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -94.163 Base-Backbone interact. energy: -1.378 local terms energy: -123.476443 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.249 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: 9, replica: 2 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -151.255332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.255332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.255332 (E_RNA) where: Base-Base interactions energy: -63.154 where: short stacking energy: -62.918 Base-Backbone interact. energy: 0.884 local terms energy: -88.984546 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -15.280 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: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -143.934763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.934763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.934763 (E_RNA) where: Base-Base interactions energy: -48.726 where: short stacking energy: -35.470 Base-Backbone interact. energy: -0.257 local terms energy: -94.951294 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: 3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -513.012365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.012365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.012365 (E_RNA) where: Base-Base interactions energy: -343.766 where: short stacking energy: -146.868 Base-Backbone interact. energy: -0.253 local terms energy: -168.992595 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -46.397 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: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -491.940873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.940873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.940873 (E_RNA) where: Base-Base interactions energy: -338.869 where: short stacking energy: -150.868 Base-Backbone interact. energy: 0.554 local terms energy: -153.626358 where: bonds (distance) C4'-P energy: -32.310 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -41.501 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: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -460.022627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.022627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.022627 (E_RNA) where: Base-Base interactions energy: -312.652 where: short stacking energy: -120.831 Base-Backbone interact. energy: -1.377 local terms energy: -145.993567 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -34.982 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -435.077772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.077772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.077772 (E_RNA) where: Base-Base interactions energy: -303.188 where: short stacking energy: -128.587 Base-Backbone interact. energy: 3.733 local terms energy: -135.622840 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -433.826290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.826290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.826290 (E_RNA) where: Base-Base interactions energy: -289.924 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.983 local terms energy: -142.919421 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -426.577571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.577571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.577571 (E_RNA) where: Base-Base interactions energy: -285.040 where: short stacking energy: -119.292 Base-Backbone interact. energy: -0.757 local terms energy: -140.781227 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -358.605919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.605919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.605919 (E_RNA) where: Base-Base interactions energy: -222.191 where: short stacking energy: -100.362 Base-Backbone interact. energy: -0.642 local terms energy: -135.772362 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.607 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: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -299.190274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.190274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.190274 (E_RNA) where: Base-Base interactions energy: -187.066 where: short stacking energy: -76.771 Base-Backbone interact. energy: 0.248 local terms energy: -112.372063 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -145.389059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.389059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.389059 (E_RNA) where: Base-Base interactions energy: -62.675 where: short stacking energy: -33.876 Base-Backbone interact. energy: -0.079 local terms energy: -82.634744 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -2.253 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: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -128.289528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.289528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.289528 (E_RNA) where: Base-Base interactions energy: -45.982 where: short stacking energy: -34.572 Base-Backbone interact. energy: -1.240 local terms energy: -81.068343 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -6.187 tors. eta vs tors. theta energy: 4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -503.791200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.791200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.791200 (E_RNA) where: Base-Base interactions energy: -338.071 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.760 local terms energy: -164.959822 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -44.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -479.179214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.179214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.179214 (E_RNA) where: Base-Base interactions energy: -329.716 where: short stacking energy: -147.834 Base-Backbone interact. energy: 0.661 local terms energy: -150.124555 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -455.560176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.560176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.560176 (E_RNA) where: Base-Base interactions energy: -300.429 where: short stacking energy: -131.641 Base-Backbone interact. energy: -0.270 local terms energy: -154.860767 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -40.881 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: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -426.159461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.159461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.159461 (E_RNA) where: Base-Base interactions energy: -280.028 where: short stacking energy: -119.714 Base-Backbone interact. energy: -0.103 local terms energy: -146.028998 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -438.099215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.099215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.099215 (E_RNA) where: Base-Base interactions energy: -282.271 where: short stacking energy: -135.586 Base-Backbone interact. energy: -1.195 local terms energy: -154.632833 where: bonds (distance) C4'-P energy: -33.247 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -415.193436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.193436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.193436 (E_RNA) where: Base-Base interactions energy: -274.252 where: short stacking energy: -123.631 Base-Backbone interact. energy: -0.026 local terms energy: -140.915183 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -384.366910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.366910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.366910 (E_RNA) where: Base-Base interactions energy: -252.767 where: short stacking energy: -107.912 Base-Backbone interact. energy: -0.122 local terms energy: -131.477159 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -31.835 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: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -310.081254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.081254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.081254 (E_RNA) where: Base-Base interactions energy: -186.180 where: short stacking energy: -77.906 Base-Backbone interact. energy: -1.113 local terms energy: -122.788051 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -141.961916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.961916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.961916 (E_RNA) where: Base-Base interactions energy: -58.159 where: short stacking energy: -40.415 Base-Backbone interact. energy: -0.651 local terms energy: -83.152113 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -1.756 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: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -141.660129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.660129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.660129 (E_RNA) where: Base-Base interactions energy: -47.719 where: short stacking energy: -38.795 Base-Backbone interact. energy: -0.201 local terms energy: -93.739990 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -500.248823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.248823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.248823 (E_RNA) where: Base-Base interactions energy: -334.353 where: short stacking energy: -149.656 Base-Backbone interact. energy: 1.749 local terms energy: -167.645416 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -474.643126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.643126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.643126 (E_RNA) where: Base-Base interactions energy: -329.117 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.059 local terms energy: -145.468010 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -41.907 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: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -473.844309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.844309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.844309 (E_RNA) where: Base-Base interactions energy: -322.320 where: short stacking energy: -151.278 Base-Backbone interact. energy: -1.229 local terms energy: -150.295626 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -450.379655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.379655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.379655 (E_RNA) where: Base-Base interactions energy: -312.530 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.712 local terms energy: -137.137301 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -428.055311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.055311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.055311 (E_RNA) where: Base-Base interactions energy: -281.258 where: short stacking energy: -122.719 Base-Backbone interact. energy: -0.237 local terms energy: -146.559762 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -41.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -428.355039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.355039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.355039 (E_RNA) where: Base-Base interactions energy: -284.662 where: short stacking energy: -126.812 Base-Backbone interact. energy: -0.969 local terms energy: -142.724234 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -383.031848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.031848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.031848 (E_RNA) where: Base-Base interactions energy: -247.707 where: short stacking energy: -117.211 Base-Backbone interact. energy: -0.562 local terms energy: -134.762928 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -14.663 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -342.754349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.754349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.754349 (E_RNA) where: Base-Base interactions energy: -217.229 where: short stacking energy: -101.452 Base-Backbone interact. energy: -0.260 local terms energy: -125.265534 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -31.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -174.173728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.173728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.173728 (E_RNA) where: Base-Base interactions energy: -83.788 where: short stacking energy: -55.223 Base-Backbone interact. energy: -0.746 local terms energy: -89.640232 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -152.593994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.593994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.593994 (E_RNA) where: Base-Base interactions energy: -58.726 where: short stacking energy: -46.761 Base-Backbone interact. energy: 0.137 local terms energy: -94.004335 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -508.368857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.368857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.368857 (E_RNA) where: Base-Base interactions energy: -348.766 where: short stacking energy: -164.381 Base-Backbone interact. energy: -0.013 local terms energy: -159.590061 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -47.270 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -479.131006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.131006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.131006 (E_RNA) where: Base-Base interactions energy: -320.046 where: short stacking energy: -140.208 Base-Backbone interact. energy: -0.746 local terms energy: -158.339032 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -42.239 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: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -464.421172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.421172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.421172 (E_RNA) where: Base-Base interactions energy: -299.209 where: short stacking energy: -134.522 Base-Backbone interact. energy: 0.263 local terms energy: -165.474759 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -442.190407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.190407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.190407 (E_RNA) where: Base-Base interactions energy: -288.500 where: short stacking energy: -134.385 Base-Backbone interact. energy: -0.263 local terms energy: -153.427497 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -32.402 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -41.809 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: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -440.957989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.957989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.957989 (E_RNA) where: Base-Base interactions energy: -291.062 where: short stacking energy: -133.033 Base-Backbone interact. energy: 0.529 local terms energy: -150.424985 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -41.570 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -464.216297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.216297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.216297 (E_RNA) where: Base-Base interactions energy: -311.240 where: short stacking energy: -133.453 Base-Backbone interact. energy: 0.829 local terms energy: -153.805430 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -373.566428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.566428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.566428 (E_RNA) where: Base-Base interactions energy: -267.818 where: short stacking energy: -110.778 Base-Backbone interact. energy: -0.423 local terms energy: -105.325733 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -360.344636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.344636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.344636 (E_RNA) where: Base-Base interactions energy: -227.979 where: short stacking energy: -101.082 Base-Backbone interact. energy: -0.188 local terms energy: -132.177506 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -29.095 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: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -149.616771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.616771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.616771 (E_RNA) where: Base-Base interactions energy: -69.226 where: short stacking energy: -32.737 Base-Backbone interact. energy: -0.736 local terms energy: -79.655169 where: bonds (distance) C4'-P energy: -29.012 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: 10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -131.957134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.957134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.957134 (E_RNA) where: Base-Base interactions energy: -44.693 where: short stacking energy: -36.451 Base-Backbone interact. energy: 1.198 local terms energy: -88.462666 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -494.859852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.859852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.859852 (E_RNA) where: Base-Base interactions energy: -327.693 where: short stacking energy: -146.207 Base-Backbone interact. energy: -0.801 local terms energy: -166.365232 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -497.356572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.356572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.356572 (E_RNA) where: Base-Base interactions energy: -339.894 where: short stacking energy: -152.558 Base-Backbone interact. energy: -0.370 local terms energy: -157.092559 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -46.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -453.116915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.116915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.116915 (E_RNA) where: Base-Base interactions energy: -305.349 where: short stacking energy: -132.585 Base-Backbone interact. energy: 1.622 local terms energy: -149.390037 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -44.646 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: 334 Temperature: 1.050000 Total energy: -441.362773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.362773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.362773 (E_RNA) where: Base-Base interactions energy: -300.073 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.388 local terms energy: -140.901138 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -438.619912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.619912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.619912 (E_RNA) where: Base-Base interactions energy: -299.684 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.471 local terms energy: -138.464858 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -435.822682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.822682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.822682 (E_RNA) where: Base-Base interactions energy: -293.444 where: short stacking energy: -119.637 Base-Backbone interact. energy: -1.215 local terms energy: -141.163592 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -348.442020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.442020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.442020 (E_RNA) where: Base-Base interactions energy: -217.792 where: short stacking energy: -99.372 Base-Backbone interact. energy: -1.308 local terms energy: -129.342250 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -18.659 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -377.209912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.209912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.209912 (E_RNA) where: Base-Base interactions energy: -248.090 where: short stacking energy: -107.807 Base-Backbone interact. energy: 2.339 local terms energy: -131.459741 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -148.813943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.813943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.813943 (E_RNA) where: Base-Base interactions energy: -63.429 where: short stacking energy: -37.855 Base-Backbone interact. energy: -1.194 local terms energy: -84.190441 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -144.711988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.711988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.711988 (E_RNA) where: Base-Base interactions energy: -55.178 where: short stacking energy: -45.181 Base-Backbone interact. energy: 0.312 local terms energy: -89.846124 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: 4.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -484.571745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.571745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.571745 (E_RNA) where: Base-Base interactions energy: -331.204 where: short stacking energy: -148.818 Base-Backbone interact. energy: -0.250 local terms energy: -153.117489 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -27.693 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -478.688175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.688175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.688175 (E_RNA) where: Base-Base interactions energy: -323.825 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.818 local terms energy: -154.045276 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -44.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -492.350703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.350703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.350703 (E_RNA) where: Base-Base interactions energy: -336.113 where: short stacking energy: -139.643 Base-Backbone interact. energy: -0.117 local terms energy: -156.120929 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -44.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -450.463891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.463891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.463891 (E_RNA) where: Base-Base interactions energy: -299.570 where: short stacking energy: -140.404 Base-Backbone interact. energy: -0.763 local terms energy: -150.130437 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -417.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.475019 (E_RNA) where: Base-Base interactions energy: -279.269 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.302 local terms energy: -137.903349 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -17.172 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: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -430.310079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.310079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.310079 (E_RNA) where: Base-Base interactions energy: -278.524 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.169 local terms energy: -151.616575 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -33.825 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -310.739939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.739939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.739939 (E_RNA) where: Base-Base interactions energy: -199.390 where: short stacking energy: -104.993 Base-Backbone interact. energy: 1.397 local terms energy: -112.747235 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -365.077366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.077366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.077366 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -101.933 Base-Backbone interact. energy: 2.239 local terms energy: -126.168956 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -149.337672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.337672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.337672 (E_RNA) where: Base-Base interactions energy: -58.842 where: short stacking energy: -51.365 Base-Backbone interact. energy: -0.199 local terms energy: -90.297002 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -6.948 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: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -141.439182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.439182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.439182 (E_RNA) where: Base-Base interactions energy: -60.258 where: short stacking energy: -44.869 Base-Backbone interact. energy: -0.636 local terms energy: -80.545644 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -10.730 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -491.433308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.433308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.433308 (E_RNA) where: Base-Base interactions energy: -330.834 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.853 local terms energy: -159.746393 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -469.053907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.053907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.053907 (E_RNA) where: Base-Base interactions energy: -315.606 where: short stacking energy: -133.941 Base-Backbone interact. energy: -0.121 local terms energy: -153.326726 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -490.473022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.473022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.473022 (E_RNA) where: Base-Base interactions energy: -326.824 where: short stacking energy: -137.793 Base-Backbone interact. energy: 0.429 local terms energy: -164.077958 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -439.446625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.446625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.446625 (E_RNA) where: Base-Base interactions energy: -293.246 where: short stacking energy: -128.148 Base-Backbone interact. energy: 0.311 local terms energy: -146.511464 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -33.089 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: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -424.319815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.319815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.319815 (E_RNA) where: Base-Base interactions energy: -280.115 where: short stacking energy: -128.326 Base-Backbone interact. energy: -0.394 local terms energy: -143.811429 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -36.218 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -411.141413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.141413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.141413 (E_RNA) where: Base-Base interactions energy: -284.847 where: short stacking energy: -120.736 Base-Backbone interact. energy: -0.750 local terms energy: -125.544846 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -36.681 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -33.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -390.115877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.115877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.115877 (E_RNA) where: Base-Base interactions energy: -252.164 where: short stacking energy: -109.858 Base-Backbone interact. energy: -1.049 local terms energy: -136.902161 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -296.947230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.947230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.947230 (E_RNA) where: Base-Base interactions energy: -173.587 where: short stacking energy: -80.907 Base-Backbone interact. energy: 0.158 local terms energy: -123.518203 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -144.563840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.563840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.563840 (E_RNA) where: Base-Base interactions energy: -62.418 where: short stacking energy: -54.298 Base-Backbone interact. energy: -0.025 local terms energy: -82.120687 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -142.935318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.935318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.935318 (E_RNA) where: Base-Base interactions energy: -59.603 where: short stacking energy: -53.183 Base-Backbone interact. energy: -0.362 local terms energy: -82.970332 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -11.834 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -4.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -494.297031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.297031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.297031 (E_RNA) where: Base-Base interactions energy: -334.449 where: short stacking energy: -142.812 Base-Backbone interact. energy: -0.046 local terms energy: -159.802383 where: bonds (distance) C4'-P energy: -31.404 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -490.832048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.832048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.832048 (E_RNA) where: Base-Base interactions energy: -326.977 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.344 local terms energy: -163.511282 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -37.159 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -456.929579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.929579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.929579 (E_RNA) where: Base-Base interactions energy: -307.562 where: short stacking energy: -138.255 Base-Backbone interact. energy: -0.027 local terms energy: -149.340562 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -447.025574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.025574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.025574 (E_RNA) where: Base-Base interactions energy: -298.917 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.385 local terms energy: -147.723348 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -37.682 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: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -425.036957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.036957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.036957 (E_RNA) where: Base-Base interactions energy: -287.320 where: short stacking energy: -127.155 Base-Backbone interact. energy: 0.222 local terms energy: -137.939758 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -409.023256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.023256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.023256 (E_RNA) where: Base-Base interactions energy: -271.338 where: short stacking energy: -120.564 Base-Backbone interact. energy: 1.503 local terms energy: -139.187872 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -358.806321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.806321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.806321 (E_RNA) where: Base-Base interactions energy: -225.015 where: short stacking energy: -109.934 Base-Backbone interact. energy: -0.466 local terms energy: -133.326024 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -30.567 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -306.621026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.621026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.621026 (E_RNA) where: Base-Base interactions energy: -183.609 where: short stacking energy: -83.387 Base-Backbone interact. energy: -0.016 local terms energy: -122.995406 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -140.208182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.208182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.208182 (E_RNA) where: Base-Base interactions energy: -48.811 where: short stacking energy: -34.925 Base-Backbone interact. energy: -0.940 local terms energy: -90.456441 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -35.849 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: 3.075 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: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -141.225710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.225710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.225710 (E_RNA) where: Base-Base interactions energy: -56.426 where: short stacking energy: -34.078 Base-Backbone interact. energy: -0.829 local terms energy: -83.970738 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -492.566979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.566979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.566979 (E_RNA) where: Base-Base interactions energy: -332.192 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.616 local terms energy: -159.759292 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -494.325756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.325756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.325756 (E_RNA) where: Base-Base interactions energy: -333.561 where: short stacking energy: -141.364 Base-Backbone interact. energy: 0.409 local terms energy: -161.173542 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -464.585364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.585364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.585364 (E_RNA) where: Base-Base interactions energy: -316.189 where: short stacking energy: -146.516 Base-Backbone interact. energy: -0.019 local terms energy: -148.378008 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -36.791 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: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -429.330228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.330228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.330228 (E_RNA) where: Base-Base interactions energy: -298.672 where: short stacking energy: -125.786 Base-Backbone interact. energy: 0.036 local terms energy: -130.693977 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -442.000867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.000867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.000867 (E_RNA) where: Base-Base interactions energy: -295.265 where: short stacking energy: -117.544 Base-Backbone interact. energy: -1.186 local terms energy: -145.549654 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -379.594437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.594437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.594437 (E_RNA) where: Base-Base interactions energy: -258.202 where: short stacking energy: -116.815 Base-Backbone interact. energy: -0.834 local terms energy: -120.558493 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -24.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -337.143251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.143251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.143251 (E_RNA) where: Base-Base interactions energy: -210.457 where: short stacking energy: -98.264 Base-Backbone interact. energy: -0.150 local terms energy: -126.536129 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -314.958373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.958373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.958373 (E_RNA) where: Base-Base interactions energy: -192.437 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.204 local terms energy: -122.317834 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -20.195 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -144.171708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.171708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.171708 (E_RNA) where: Base-Base interactions energy: -52.822 where: short stacking energy: -49.590 Base-Backbone interact. energy: 1.555 local terms energy: -92.904147 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -145.120899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.120899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.120899 (E_RNA) where: Base-Base interactions energy: -39.784 where: short stacking energy: -38.401 Base-Backbone interact. energy: -0.368 local terms energy: -104.968962 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -10.997 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: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -489.334319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.334319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.334319 (E_RNA) where: Base-Base interactions energy: -325.445 where: short stacking energy: -136.769 Base-Backbone interact. energy: -0.012 local terms energy: -163.877521 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -36.485 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -45.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -498.510040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.510040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.510040 (E_RNA) where: Base-Base interactions energy: -340.568 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.101 local terms energy: -157.840361 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -46.116 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -472.669360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.669360 (E_RNA) where: Base-Base interactions energy: -322.664 where: short stacking energy: -150.068 Base-Backbone interact. energy: 0.072 local terms energy: -150.076470 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -29.826 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -452.548071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.548071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.548071 (E_RNA) where: Base-Base interactions energy: -297.808 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.754 local terms energy: -153.986121 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -34.882 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -38.617 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: 6 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -445.503598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.503598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.503598 (E_RNA) where: Base-Base interactions energy: -303.783 where: short stacking energy: -127.463 Base-Backbone interact. energy: 0.669 local terms energy: -142.389443 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -385.403491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403491 (E_RNA) where: Base-Base interactions energy: -256.212 where: short stacking energy: -120.467 Base-Backbone interact. energy: 0.330 local terms energy: -129.521678 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.308 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: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -349.627351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.627351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.627351 (E_RNA) where: Base-Base interactions energy: -230.840 where: short stacking energy: -92.797 Base-Backbone interact. energy: -0.432 local terms energy: -118.355042 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -17.761 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: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -311.116334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.116334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.116334 (E_RNA) where: Base-Base interactions energy: -196.016 where: short stacking energy: -96.331 Base-Backbone interact. energy: -0.053 local terms energy: -115.047537 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -20.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -139.661370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.661370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.661370 (E_RNA) where: Base-Base interactions energy: -45.911 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.230 local terms energy: -93.520685 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -0.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -160.507573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.507573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.507573 (E_RNA) where: Base-Base interactions energy: -78.205 where: short stacking energy: -36.586 Base-Backbone interact. energy: -0.293 local terms energy: -82.009412 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: 2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -489.462802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.462802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.462802 (E_RNA) where: Base-Base interactions energy: -336.670 where: short stacking energy: -142.718 Base-Backbone interact. energy: -0.544 local terms energy: -152.249241 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -493.087319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.087319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.087319 (E_RNA) where: Base-Base interactions energy: -326.263 where: short stacking energy: -143.865 Base-Backbone interact. energy: -0.360 local terms energy: -166.464589 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -471.489266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.489266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.489266 (E_RNA) where: Base-Base interactions energy: -319.921 where: short stacking energy: -134.658 Base-Backbone interact. energy: -1.270 local terms energy: -150.298157 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -430.668972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.668972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.668972 (E_RNA) where: Base-Base interactions energy: -291.426 where: short stacking energy: -121.617 Base-Backbone interact. energy: 0.383 local terms energy: -139.625462 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -35.815 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: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -438.856559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.856559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.856559 (E_RNA) where: Base-Base interactions energy: -296.535 where: short stacking energy: -130.037 Base-Backbone interact. energy: -0.236 local terms energy: -142.085408 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -385.695255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.695255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.695255 (E_RNA) where: Base-Base interactions energy: -246.961 where: short stacking energy: -124.276 Base-Backbone interact. energy: -0.028 local terms energy: -138.705640 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -40.524 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: 340 Temperature: 1.200000 Total energy: -310.015059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.015059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.015059 (E_RNA) where: Base-Base interactions energy: -186.238 where: short stacking energy: -92.031 Base-Backbone interact. energy: -0.177 local terms energy: -123.600217 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -18.339 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: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -337.991727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.991727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.991727 (E_RNA) where: Base-Base interactions energy: -212.676 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.168 local terms energy: -125.147591 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -175.872490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.872490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.872490 (E_RNA) where: Base-Base interactions energy: -90.615 where: short stacking energy: -51.515 Base-Backbone interact. energy: 0.047 local terms energy: -85.304361 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -0.332 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: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -130.449672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.449672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.449672 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -41.202 Base-Backbone interact. energy: -0.144 local terms energy: -80.636183 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: 5.600 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -481.559597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.559597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.559597 (E_RNA) where: Base-Base interactions energy: -328.351 where: short stacking energy: -141.058 Base-Backbone interact. energy: 0.108 local terms energy: -153.316882 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -509.777684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.777684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.777684 (E_RNA) where: Base-Base interactions energy: -347.531 where: short stacking energy: -146.063 Base-Backbone interact. energy: -0.073 local terms energy: -162.173474 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -46.177 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: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -453.651732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.651732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.651732 (E_RNA) where: Base-Base interactions energy: -306.049 where: short stacking energy: -131.091 Base-Backbone interact. energy: -0.137 local terms energy: -147.466501 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -40.840 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -473.107098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.107098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.107098 (E_RNA) where: Base-Base interactions energy: -327.699 where: short stacking energy: -128.534 Base-Backbone interact. energy: 0.038 local terms energy: -145.446702 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -413.654550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.654550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.654550 (E_RNA) where: Base-Base interactions energy: -277.830 where: short stacking energy: -120.366 Base-Backbone interact. energy: -0.053 local terms energy: -135.770997 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -392.986095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.986095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.986095 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -119.470 Base-Backbone interact. energy: -1.090 local terms energy: -136.710852 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -320.449335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.449335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.449335 (E_RNA) where: Base-Base interactions energy: -198.475 where: short stacking energy: -92.232 Base-Backbone interact. energy: -0.570 local terms energy: -121.403795 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -14.027 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: 8, replica: 1 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -355.539642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.539642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.539642 (E_RNA) where: Base-Base interactions energy: -234.163 where: short stacking energy: -103.882 Base-Backbone interact. energy: -1.247 local terms energy: -120.129507 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -139.677260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.677260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.677260 (E_RNA) where: Base-Base interactions energy: -64.636 where: short stacking energy: -29.488 Base-Backbone interact. energy: -1.053 local terms energy: -73.987848 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: 10.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -129.748028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.748028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.748028 (E_RNA) where: Base-Base interactions energy: -54.158 where: short stacking energy: -43.120 Base-Backbone interact. energy: -0.184 local terms energy: -75.405413 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -517.493835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.493835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.493835 (E_RNA) where: Base-Base interactions energy: -350.554 where: short stacking energy: -154.487 Base-Backbone interact. energy: -1.630 local terms energy: -165.310305 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -476.677332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.677332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.677332 (E_RNA) where: Base-Base interactions energy: -324.680 where: short stacking energy: -136.884 Base-Backbone interact. energy: 0.989 local terms energy: -152.986181 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -36.512 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -458.949385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.949385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.949385 (E_RNA) where: Base-Base interactions energy: -314.945 where: short stacking energy: -127.297 Base-Backbone interact. energy: -0.650 local terms energy: -143.353922 where: bonds (distance) C4'-P energy: -31.053 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -29.105 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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -448.086511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.086511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.086511 (E_RNA) where: Base-Base interactions energy: -308.796 where: short stacking energy: -132.910 Base-Backbone interact. energy: 0.080 local terms energy: -139.369949 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -41.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -412.142867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.142867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.142867 (E_RNA) where: Base-Base interactions energy: -270.936 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.302 local terms energy: -140.904443 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -40.222 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: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -388.012173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.012173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.012173 (E_RNA) where: Base-Base interactions energy: -252.495 where: short stacking energy: -116.526 Base-Backbone interact. energy: 1.001 local terms energy: -136.518426 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -338.065404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.065404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.065404 (E_RNA) where: Base-Base interactions energy: -220.115 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.613 local terms energy: -117.337510 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -346.860049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.860049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.860049 (E_RNA) where: Base-Base interactions energy: -210.163 where: short stacking energy: -100.387 Base-Backbone interact. energy: -0.231 local terms energy: -136.465993 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -19.065 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -135.624272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.624272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.624272 (E_RNA) where: Base-Base interactions energy: -49.907 where: short stacking energy: -35.551 Base-Backbone interact. energy: 0.108 local terms energy: -85.825143 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: 4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -139.322948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.322948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.322948 (E_RNA) where: Base-Base interactions energy: -39.223 where: short stacking energy: -39.545 Base-Backbone interact. energy: -1.076 local terms energy: -99.023574 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -512.087180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.087180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087180 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -155.600 Base-Backbone interact. energy: -1.455 local terms energy: -160.513857 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -35.237 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -485.271826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.271826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.271826 (E_RNA) where: Base-Base interactions energy: -332.252 where: short stacking energy: -132.827 Base-Backbone interact. energy: -0.772 local terms energy: -152.248634 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -42.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -484.367537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.367537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.367537 (E_RNA) where: Base-Base interactions energy: -315.368 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.137 local terms energy: -168.861917 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -37.847 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -450.364633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.364633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.364633 (E_RNA) where: Base-Base interactions energy: -305.549 where: short stacking energy: -138.543 Base-Backbone interact. energy: -0.811 local terms energy: -144.004018 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -36.198 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -420.495690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.495690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.495690 (E_RNA) where: Base-Base interactions energy: -279.243 where: short stacking energy: -122.447 Base-Backbone interact. energy: -0.146 local terms energy: -141.106138 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -395.494929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.494929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.494929 (E_RNA) where: Base-Base interactions energy: -254.870 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.235 local terms energy: -140.390190 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -373.558369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.558369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.558369 (E_RNA) where: Base-Base interactions energy: -238.350 where: short stacking energy: -98.943 Base-Backbone interact. energy: -0.318 local terms energy: -134.890638 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -35.542 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -329.750140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.750140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.750140 (E_RNA) where: Base-Base interactions energy: -226.855 where: short stacking energy: -101.610 Base-Backbone interact. energy: 0.744 local terms energy: -103.639140 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -174.119783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.119783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.119783 (E_RNA) where: Base-Base interactions energy: -80.961 where: short stacking energy: -60.903 Base-Backbone interact. energy: -0.310 local terms energy: -92.849411 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -126.503487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.503487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.503487 (E_RNA) where: Base-Base interactions energy: -35.123 where: short stacking energy: -16.462 Base-Backbone interact. energy: -0.997 local terms energy: -90.383082 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: 4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -497.650726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.650726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.650726 (E_RNA) where: Base-Base interactions energy: -342.890 where: short stacking energy: -143.848 Base-Backbone interact. energy: -0.444 local terms energy: -154.316036 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -498.036592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.036592 (E_RNA) where: Base-Base interactions energy: -341.008 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.043 local terms energy: -156.986205 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -474.673732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.673732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.673732 (E_RNA) where: Base-Base interactions energy: -318.765 where: short stacking energy: -137.654 Base-Backbone interact. energy: -0.010 local terms energy: -155.899275 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -43.825 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: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -434.480791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.480791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.480791 (E_RNA) where: Base-Base interactions energy: -296.986 where: short stacking energy: -122.430 Base-Backbone interact. energy: -1.240 local terms energy: -136.255165 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -396.631257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.631257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.631257 (E_RNA) where: Base-Base interactions energy: -270.140 where: short stacking energy: -118.867 Base-Backbone interact. energy: -0.117 local terms energy: -126.374265 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -11.569 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -405.196665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.196665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.196665 (E_RNA) where: Base-Base interactions energy: -268.432 where: short stacking energy: -118.245 Base-Backbone interact. energy: -0.939 local terms energy: -135.825515 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -358.751511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.751511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.751511 (E_RNA) where: Base-Base interactions energy: -239.922 where: short stacking energy: -117.679 Base-Backbone interact. energy: -0.178 local terms energy: -118.651518 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -26.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -329.878733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.878733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.878733 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -94.185 Base-Backbone interact. energy: 0.219 local terms energy: -103.088427 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -15.856 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: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -158.895806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.895806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.895806 (E_RNA) where: Base-Base interactions energy: -68.595 where: short stacking energy: -46.596 Base-Backbone interact. energy: -0.687 local terms energy: -89.614274 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -137.865184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.865184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.865184 (E_RNA) where: Base-Base interactions energy: -46.602 where: short stacking energy: -37.819 Base-Backbone interact. energy: -1.121 local terms energy: -90.142217 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -497.898118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.898118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.898118 (E_RNA) where: Base-Base interactions energy: -350.435 where: short stacking energy: -138.313 Base-Backbone interact. energy: -0.080 local terms energy: -147.383403 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -40.395 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: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -498.412420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.412420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.412420 (E_RNA) where: Base-Base interactions energy: -341.424 where: short stacking energy: -150.966 Base-Backbone interact. energy: -0.102 local terms energy: -156.886373 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -477.401137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.401137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.401137 (E_RNA) where: Base-Base interactions energy: -325.315 where: short stacking energy: -151.207 Base-Backbone interact. energy: 0.227 local terms energy: -152.312559 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -46.493 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: 345 Temperature: 1.050000 Total energy: -457.462907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.462907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.462907 (E_RNA) where: Base-Base interactions energy: -310.829 where: short stacking energy: -142.762 Base-Backbone interact. energy: -0.640 local terms energy: -145.993711 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -31.203 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -41.017 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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -387.389792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.389792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.389792 (E_RNA) where: Base-Base interactions energy: -245.023 where: short stacking energy: -101.617 Base-Backbone interact. energy: -0.516 local terms energy: -141.850847 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.676 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: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -436.682645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.682645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.682645 (E_RNA) where: Base-Base interactions energy: -299.305 where: short stacking energy: -130.468 Base-Backbone interact. energy: 0.531 local terms energy: -137.908887 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -342.234172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.234172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.234172 (E_RNA) where: Base-Base interactions energy: -201.974 where: short stacking energy: -96.667 Base-Backbone interact. energy: -0.969 local terms energy: -139.290333 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -317.980219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.980219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.980219 (E_RNA) where: Base-Base interactions energy: -209.660 where: short stacking energy: -90.451 Base-Backbone interact. energy: 0.247 local terms energy: -108.567388 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -132.832253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.832253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.832253 (E_RNA) where: Base-Base interactions energy: -33.933 where: short stacking energy: -25.486 Base-Backbone interact. energy: 1.895 local terms energy: -100.794366 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -143.626264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.626264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.626264 (E_RNA) where: Base-Base interactions energy: -59.759 where: short stacking energy: -42.242 Base-Backbone interact. energy: 3.048 local terms energy: -86.915342 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -12.824 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -493.584475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.584475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.584475 (E_RNA) where: Base-Base interactions energy: -331.874 where: short stacking energy: -143.108 Base-Backbone interact. energy: -0.060 local terms energy: -161.650790 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -39.768 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: 346 Temperature: 0.950000 Total energy: -492.392503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.392503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.392503 (E_RNA) where: Base-Base interactions energy: -348.419 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.033 local terms energy: -143.940577 where: bonds (distance) C4'-P energy: -33.650 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -34.975 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: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -479.681429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.681429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.681429 (E_RNA) where: Base-Base interactions energy: -330.022 where: short stacking energy: -147.210 Base-Backbone interact. energy: -0.051 local terms energy: -149.607739 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -44.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -449.298433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.298433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.298433 (E_RNA) where: Base-Base interactions energy: -302.247 where: short stacking energy: -126.666 Base-Backbone interact. energy: 1.598 local terms energy: -148.649001 where: bonds (distance) C4'-P energy: -34.124 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -466.164548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.164548 (E_RNA) where: Base-Base interactions energy: -312.853 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.659 local terms energy: -152.652263 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -376.335824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.335824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.335824 (E_RNA) where: Base-Base interactions energy: -233.072 where: short stacking energy: -108.173 Base-Backbone interact. energy: -0.378 local terms energy: -142.885861 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -341.866069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.866069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.866069 (E_RNA) where: Base-Base interactions energy: -224.246 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.190 local terms energy: -117.430043 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -321.066793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.066793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.066793 (E_RNA) where: Base-Base interactions energy: -216.568 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.166 local terms energy: -104.332602 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -185.473720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.473720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.473720 (E_RNA) where: Base-Base interactions energy: -100.124 where: short stacking energy: -53.260 Base-Backbone interact. energy: -0.548 local terms energy: -84.801148 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -1.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -144.003367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.003367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.003367 (E_RNA) where: Base-Base interactions energy: -53.043 where: short stacking energy: -41.203 Base-Backbone interact. energy: 0.622 local terms energy: -91.582464 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: 6.353 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: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -512.256007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.256007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.256007 (E_RNA) where: Base-Base interactions energy: -342.154 where: short stacking energy: -150.551 Base-Backbone interact. energy: -1.070 local terms energy: -169.032441 where: bonds (distance) C4'-P energy: -30.726 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -45.082 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -505.788762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.788762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.788762 (E_RNA) where: Base-Base interactions energy: -347.564 where: short stacking energy: -149.317 Base-Backbone interact. energy: -0.302 local terms energy: -157.922928 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.592 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: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -476.678988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.678988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.678988 (E_RNA) where: Base-Base interactions energy: -317.300 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.183 local terms energy: -159.195689 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -448.353033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.353033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.353033 (E_RNA) where: Base-Base interactions energy: -299.792 where: short stacking energy: -127.378 Base-Backbone interact. energy: -0.392 local terms energy: -148.169324 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -36.020 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -41.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -464.535762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.535762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.535762 (E_RNA) where: Base-Base interactions energy: -316.739 where: short stacking energy: -136.049 Base-Backbone interact. energy: -1.062 local terms energy: -146.735669 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -402.807399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.807399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.807399 (E_RNA) where: Base-Base interactions energy: -278.213 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.046 local terms energy: -124.547629 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -347.053523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.053523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.053523 (E_RNA) where: Base-Base interactions energy: -216.883 where: short stacking energy: -104.916 Base-Backbone interact. energy: -0.305 local terms energy: -129.865379 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -350.699480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.699480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.699480 (E_RNA) where: Base-Base interactions energy: -233.096 where: short stacking energy: -109.328 Base-Backbone interact. energy: 0.886 local terms energy: -118.489888 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -24.011 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: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -142.999762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.999762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.999762 (E_RNA) where: Base-Base interactions energy: -54.033 where: short stacking energy: -30.448 Base-Backbone interact. energy: -0.530 local terms energy: -88.436732 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: 6.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -141.457067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.457067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.457067 (E_RNA) where: Base-Base interactions energy: -56.859 where: short stacking energy: -39.432 Base-Backbone interact. energy: -0.197 local terms energy: -84.401440 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: 1.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -508.099242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.099242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.099242 (E_RNA) where: Base-Base interactions energy: -346.903 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.034 local terms energy: -161.162415 where: bonds (distance) C4'-P energy: -32.987 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -46.194 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -488.336338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.336338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.336338 (E_RNA) where: Base-Base interactions energy: -331.403 where: short stacking energy: -144.188 Base-Backbone interact. energy: -0.847 local terms energy: -156.085597 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -36.036 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -38.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -471.882735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.882735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.882735 (E_RNA) where: Base-Base interactions energy: -331.710 where: short stacking energy: -141.398 Base-Backbone interact. energy: -0.076 local terms energy: -140.096691 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -446.924072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.924072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.924072 (E_RNA) where: Base-Base interactions energy: -295.516 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.003 local terms energy: -151.405453 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -29.776 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -461.841936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.841936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.841936 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -135.736 Base-Backbone interact. energy: -0.785 local terms energy: -146.872678 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -411.571265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.571265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.571265 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -130.635 Base-Backbone interact. energy: -0.617 local terms energy: -142.036030 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -35.227 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -356.609209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.609209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.609209 (E_RNA) where: Base-Base interactions energy: -222.620 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.549 local terms energy: -133.439998 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -30.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -314.061384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.061384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.061384 (E_RNA) where: Base-Base interactions energy: -185.891 where: short stacking energy: -83.523 Base-Backbone interact. energy: 0.050 local terms energy: -128.220500 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -162.861651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.861651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.861651 (E_RNA) where: Base-Base interactions energy: -66.386 where: short stacking energy: -35.422 Base-Backbone interact. energy: 0.179 local terms energy: -96.655194 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -172.347382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.347382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.347382 (E_RNA) where: Base-Base interactions energy: -76.249 where: short stacking energy: -44.168 Base-Backbone interact. energy: -1.610 local terms energy: -94.488541 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: 1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -508.284895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.284895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.284895 (E_RNA) where: Base-Base interactions energy: -349.218 where: short stacking energy: -153.209 Base-Backbone interact. energy: 1.180 local terms energy: -160.247242 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -491.254968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.254968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.254968 (E_RNA) where: Base-Base interactions energy: -331.549 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.030 local terms energy: -159.676543 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -41.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -474.391190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.391190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.391190 (E_RNA) where: Base-Base interactions energy: -320.396 where: short stacking energy: -133.996 Base-Backbone interact. energy: -0.034 local terms energy: -153.961089 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -470.761029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.761029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.761029 (E_RNA) where: Base-Base interactions energy: -320.021 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.018 local terms energy: -150.721865 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -441.472277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.472277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.472277 (E_RNA) where: Base-Base interactions energy: -295.170 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.213 local terms energy: -146.088834 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -388.787600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.787600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.787600 (E_RNA) where: Base-Base interactions energy: -249.185 where: short stacking energy: -118.423 Base-Backbone interact. energy: 1.262 local terms energy: -140.864113 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -329.764754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.764754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.764754 (E_RNA) where: Base-Base interactions energy: -200.620 where: short stacking energy: -92.866 Base-Backbone interact. energy: 1.053 local terms energy: -130.197799 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -18.298 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: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -320.394740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.394740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.394740 (E_RNA) where: Base-Base interactions energy: -196.403 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.322 local terms energy: -123.669428 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -18.716 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: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -157.878499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.878499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.878499 (E_RNA) where: Base-Base interactions energy: -51.281 where: short stacking energy: -42.456 Base-Backbone interact. energy: -0.734 local terms energy: -105.864252 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -133.568834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.568834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.568834 (E_RNA) where: Base-Base interactions energy: -39.081 where: short stacking energy: -35.654 Base-Backbone interact. energy: 0.389 local terms energy: -94.876709 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -505.872824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.872824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.872824 (E_RNA) where: Base-Base interactions energy: -348.220 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.445 local terms energy: -157.208292 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -46.007 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: 350 Temperature: 0.950000 Total energy: -477.801332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.801332 (E_RNA) where: Base-Base interactions energy: -309.355 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.157 local terms energy: -168.289079 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -37.664 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -478.615066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.615066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.615066 (E_RNA) where: Base-Base interactions energy: -327.339 where: short stacking energy: -147.368 Base-Backbone interact. energy: -0.005 local terms energy: -151.271553 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -43.967 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: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -482.118820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.118820 (E_RNA) where: Base-Base interactions energy: -334.967 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.077 local terms energy: -147.075047 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -41.057 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: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -434.431679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.431679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.431679 (E_RNA) where: Base-Base interactions energy: -291.802 where: short stacking energy: -123.498 Base-Backbone interact. energy: -0.028 local terms energy: -142.601999 where: bonds (distance) C4'-P energy: -31.354 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -36.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -423.411793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.411793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.411793 (E_RNA) where: Base-Base interactions energy: -283.261 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.416 local terms energy: -139.734233 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -34.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -337.759143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.759143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.759143 (E_RNA) where: Base-Base interactions energy: -224.879 where: short stacking energy: -93.352 Base-Backbone interact. energy: -0.838 local terms energy: -112.042358 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -22.949 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: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -343.285579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.285579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.285579 (E_RNA) where: Base-Base interactions energy: -224.265 where: short stacking energy: -97.120 Base-Backbone interact. energy: -0.172 local terms energy: -118.848922 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -27.555 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: 350 Temperature: 1.300000 Total energy: -150.016288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.016288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.016288 (E_RNA) where: Base-Base interactions energy: -50.347 where: short stacking energy: -38.702 Base-Backbone interact. energy: -0.454 local terms energy: -99.215615 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -7.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -135.680385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.680385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.680385 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.423 local terms energy: -97.839665 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: 5.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -515.376915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.376915 (E_RNA) where: Base-Base interactions energy: -350.174 where: short stacking energy: -151.481 Base-Backbone interact. energy: 0.549 local terms energy: -165.751675 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -42.252 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: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -493.628476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.628476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.628476 (E_RNA) where: Base-Base interactions energy: -338.427 where: short stacking energy: -145.149 Base-Backbone interact. energy: -0.209 local terms energy: -154.992475 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -471.360480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.360480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.360480 (E_RNA) where: Base-Base interactions energy: -329.010 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.717 local terms energy: -141.632771 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -42.360 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: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -444.372962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.372962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.372962 (E_RNA) where: Base-Base interactions energy: -303.828 where: short stacking energy: -125.407 Base-Backbone interact. energy: 0.445 local terms energy: -140.989692 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -38.184 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: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -464.537003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.537003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.537003 (E_RNA) where: Base-Base interactions energy: -318.506 where: short stacking energy: -143.575 Base-Backbone interact. energy: -0.208 local terms energy: -145.822982 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -429.178961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.178961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.178961 (E_RNA) where: Base-Base interactions energy: -296.908 where: short stacking energy: -128.381 Base-Backbone interact. energy: -0.438 local terms energy: -131.832411 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -17.707 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: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -347.678867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.678867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.678867 (E_RNA) where: Base-Base interactions energy: -214.561 where: short stacking energy: -96.255 Base-Backbone interact. energy: -0.300 local terms energy: -132.816901 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -27.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -347.576762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.576762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.576762 (E_RNA) where: Base-Base interactions energy: -218.381 where: short stacking energy: -101.118 Base-Backbone interact. energy: -0.331 local terms energy: -128.864516 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -32.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -157.262888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.262888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.262888 (E_RNA) where: Base-Base interactions energy: -79.571 where: short stacking energy: -50.762 Base-Backbone interact. energy: -1.110 local terms energy: -76.581489 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -142.683073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.683073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.683073 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -23.184 Base-Backbone interact. energy: -0.296 local terms energy: -74.937576 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: 6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -512.692064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.692064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.692064 (E_RNA) where: Base-Base interactions energy: -347.100 where: short stacking energy: -151.369 Base-Backbone interact. energy: -0.273 local terms energy: -165.319084 where: bonds (distance) C4'-P energy: -31.239 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.319 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: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -497.674262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.674262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.674262 (E_RNA) where: Base-Base interactions energy: -334.882 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.005 local terms energy: -162.787597 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -468.413380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.413380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.413380 (E_RNA) where: Base-Base interactions energy: -316.685 where: short stacking energy: -142.290 Base-Backbone interact. energy: -0.481 local terms energy: -151.247718 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -452.900980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.900980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.900980 (E_RNA) where: Base-Base interactions energy: -298.092 where: short stacking energy: -129.241 Base-Backbone interact. energy: -0.260 local terms energy: -154.549241 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -463.961907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.961907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.961907 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -132.071 Base-Backbone interact. energy: -0.761 local terms energy: -164.066893 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -42.536 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: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -419.248560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.248560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.248560 (E_RNA) where: Base-Base interactions energy: -282.472 where: short stacking energy: -110.528 Base-Backbone interact. energy: 0.893 local terms energy: -137.669500 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.950 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -350.966024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.966024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.966024 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.157 local terms energy: -128.620823 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -14.653 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: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -327.818747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.818747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.818747 (E_RNA) where: Base-Base interactions energy: -210.236 where: short stacking energy: -96.336 Base-Backbone interact. energy: 2.137 local terms energy: -119.719381 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -147.688737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.688737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.688737 (E_RNA) where: Base-Base interactions energy: -72.777 where: short stacking energy: -27.302 Base-Backbone interact. energy: -0.574 local terms energy: -74.338114 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -8.011 tors. eta vs tors. theta energy: 8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -141.420327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.420327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.420327 (E_RNA) where: Base-Base interactions energy: -76.069 where: short stacking energy: -45.310 Base-Backbone interact. energy: -0.105 local terms energy: -65.246141 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -515.720531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.720531 (E_RNA) where: Base-Base interactions energy: -351.577 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.015 local terms energy: -164.128587 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -463.458485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.458485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.458485 (E_RNA) where: Base-Base interactions energy: -307.899 where: short stacking energy: -132.254 Base-Backbone interact. energy: -1.087 local terms energy: -154.472641 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -30.887 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -484.834683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.834683 (E_RNA) where: Base-Base interactions energy: -320.588 where: short stacking energy: -138.496 Base-Backbone interact. energy: -0.157 local terms energy: -164.089274 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -47.202 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: 6 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -476.605454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.605454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.605454 (E_RNA) where: Base-Base interactions energy: -324.960 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.587 local terms energy: -151.058414 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -42.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -434.765724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.765724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.765724 (E_RNA) where: Base-Base interactions energy: -299.453 where: short stacking energy: -124.786 Base-Backbone interact. energy: 1.264 local terms energy: -136.577553 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -36.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -435.340661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.340661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.340661 (E_RNA) where: Base-Base interactions energy: -297.875 where: short stacking energy: -124.893 Base-Backbone interact. energy: 1.559 local terms energy: -139.025151 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -365.980167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.980167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.980167 (E_RNA) where: Base-Base interactions energy: -241.211 where: short stacking energy: -114.679 Base-Backbone interact. energy: -0.963 local terms energy: -123.806238 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -305.916082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.916082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.916082 (E_RNA) where: Base-Base interactions energy: -192.841 where: short stacking energy: -97.834 Base-Backbone interact. energy: -0.183 local terms energy: -112.892464 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -144.981555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.981555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.981555 (E_RNA) where: Base-Base interactions energy: -54.458 where: short stacking energy: -44.973 Base-Backbone interact. energy: -0.497 local terms energy: -90.026557 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -137.424263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.424263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.424263 (E_RNA) where: Base-Base interactions energy: -58.610 where: short stacking energy: -35.040 Base-Backbone interact. energy: -1.507 local terms energy: -77.306708 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: 5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -504.385753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.385753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.385753 (E_RNA) where: Base-Base interactions energy: -330.559 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.186 local terms energy: -173.640573 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -35.062 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -481.423150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.423150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.423150 (E_RNA) where: Base-Base interactions energy: -308.828 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.385 local terms energy: -172.209218 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -35.251 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -48.506 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: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -478.473888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.473888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.473888 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.736 local terms energy: -153.985973 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -473.105516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.105516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.105516 (E_RNA) where: Base-Base interactions energy: -309.918 where: short stacking energy: -137.542 Base-Backbone interact. energy: -1.073 local terms energy: -162.114415 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -41.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -444.974902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.974902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.974902 (E_RNA) where: Base-Base interactions energy: -305.246 where: short stacking energy: -130.277 Base-Backbone interact. energy: -0.392 local terms energy: -139.336489 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -428.644927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.644927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.644927 (E_RNA) where: Base-Base interactions energy: -284.551 where: short stacking energy: -123.252 Base-Backbone interact. energy: -1.256 local terms energy: -142.838080 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -33.652 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -32.588 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: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -374.316524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.316524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.316524 (E_RNA) where: Base-Base interactions energy: -239.628 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.417 local terms energy: -134.271054 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -297.774039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.774039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.774039 (E_RNA) where: Base-Base interactions energy: -189.589 where: short stacking energy: -93.939 Base-Backbone interact. energy: 0.646 local terms energy: -108.830516 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -12.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -155.810940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.810940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.810940 (E_RNA) where: Base-Base interactions energy: -67.020 where: short stacking energy: -37.259 Base-Backbone interact. energy: -1.511 local terms energy: -87.280684 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -128.306073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.306073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.306073 (E_RNA) where: Base-Base interactions energy: -40.274 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.535 local terms energy: -87.497089 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: 7.267 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: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -513.301891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.301891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.301891 (E_RNA) where: Base-Base interactions energy: -343.540 where: short stacking energy: -150.892 Base-Backbone interact. energy: -0.677 local terms energy: -169.085601 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -484.756753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.756753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.756753 (E_RNA) where: Base-Base interactions energy: -330.587 where: short stacking energy: -135.380 Base-Backbone interact. energy: -0.183 local terms energy: -153.987097 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -33.878 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -43.455 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: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -474.015005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.015005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.015005 (E_RNA) where: Base-Base interactions energy: -321.726 where: short stacking energy: -151.231 Base-Backbone interact. energy: -0.092 local terms energy: -152.197131 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -469.337084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.337084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.337084 (E_RNA) where: Base-Base interactions energy: -319.914 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.055 local terms energy: -149.368045 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -444.400219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.400219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.400219 (E_RNA) where: Base-Base interactions energy: -299.402 where: short stacking energy: -133.013 Base-Backbone interact. energy: -0.837 local terms energy: -144.160939 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -410.771860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.771860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.771860 (E_RNA) where: Base-Base interactions energy: -286.228 where: short stacking energy: -119.489 Base-Backbone interact. energy: -0.400 local terms energy: -124.144329 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -30.894 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: 355 Temperature: 1.200000 Total energy: -351.230163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.230163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.230163 (E_RNA) where: Base-Base interactions energy: -219.957 where: short stacking energy: -109.691 Base-Backbone interact. energy: -0.093 local terms energy: -131.180048 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -27.185 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: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -318.466765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.466765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.466765 (E_RNA) where: Base-Base interactions energy: -183.203 where: short stacking energy: -89.276 Base-Backbone interact. energy: -0.084 local terms energy: -135.179313 where: bonds (distance) C4'-P energy: -32.639 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -18.742 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: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -151.178937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.178937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.178937 (E_RNA) where: Base-Base interactions energy: -42.648 where: short stacking energy: -33.887 Base-Backbone interact. energy: 0.341 local terms energy: -108.872864 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -1.012 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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -135.499143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.499143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.499143 (E_RNA) where: Base-Base interactions energy: -46.994 where: short stacking energy: -46.224 Base-Backbone interact. energy: -0.405 local terms energy: -88.099867 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -498.265834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.265834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.265834 (E_RNA) where: Base-Base interactions energy: -330.430 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.158 local terms energy: -167.677064 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -50.240 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -495.236316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.236316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.236316 (E_RNA) where: Base-Base interactions energy: -337.487 where: short stacking energy: -150.148 Base-Backbone interact. energy: -0.425 local terms energy: -157.324435 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.175 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -461.586151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.586151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.586151 (E_RNA) where: Base-Base interactions energy: -322.131 where: short stacking energy: -141.780 Base-Backbone interact. energy: -0.119 local terms energy: -139.336550 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -38.218 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: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -466.106336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.106336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.106336 (E_RNA) where: Base-Base interactions energy: -313.497 where: short stacking energy: -131.225 Base-Backbone interact. energy: -0.568 local terms energy: -152.041026 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -32.631 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -448.554044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.554044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.554044 (E_RNA) where: Base-Base interactions energy: -305.575 where: short stacking energy: -128.629 Base-Backbone interact. energy: -0.209 local terms energy: -142.770446 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -438.696562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.696562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.696562 (E_RNA) where: Base-Base interactions energy: -293.932 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.059 local terms energy: -144.705136 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -345.248600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.248600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.248600 (E_RNA) where: Base-Base interactions energy: -232.253 where: short stacking energy: -92.099 Base-Backbone interact. energy: -0.238 local terms energy: -112.757938 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -284.990320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.990320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.990320 (E_RNA) where: Base-Base interactions energy: -177.296 where: short stacking energy: -84.786 Base-Backbone interact. energy: 3.502 local terms energy: -111.196326 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -184.773182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.773182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.773182 (E_RNA) where: Base-Base interactions energy: -84.570 where: short stacking energy: -42.261 Base-Backbone interact. energy: -0.650 local terms energy: -99.553613 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -2.858 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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -128.358880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.358880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.358880 (E_RNA) where: Base-Base interactions energy: -44.702 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.200 local terms energy: -83.457507 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: 5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -505.059642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.059642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.059642 (E_RNA) where: Base-Base interactions energy: -337.841 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.795 local terms energy: -166.423147 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -25.780 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -504.092484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.092484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.092484 (E_RNA) where: Base-Base interactions energy: -348.500 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.006 local terms energy: -155.586330 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -43.740 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -466.742410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.742410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.742410 (E_RNA) where: Base-Base interactions energy: -316.541 where: short stacking energy: -128.550 Base-Backbone interact. energy: 1.106 local terms energy: -151.307204 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -454.920275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.920275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.920275 (E_RNA) where: Base-Base interactions energy: -297.713 where: short stacking energy: -131.534 Base-Backbone interact. energy: -0.204 local terms energy: -157.003555 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -38.470 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: 357 Temperature: 1.100000 Total energy: -454.095207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.095207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.095207 (E_RNA) where: Base-Base interactions energy: -301.191 where: short stacking energy: -119.120 Base-Backbone interact. energy: -1.044 local terms energy: -151.859868 where: bonds (distance) C4'-P energy: -31.715 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -36.676 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -36.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -435.363276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.363276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.363276 (E_RNA) where: Base-Base interactions energy: -292.695 where: short stacking energy: -130.824 Base-Backbone interact. energy: -0.556 local terms energy: -142.112294 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -39.555 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: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -364.465023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.465023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.465023 (E_RNA) where: Base-Base interactions energy: -227.611 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.073 local terms energy: -136.780647 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -31.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -297.155383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.155383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.155383 (E_RNA) where: Base-Base interactions energy: -171.464 where: short stacking energy: -86.361 Base-Backbone interact. energy: -0.747 local terms energy: -124.944224 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -191.420562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.420562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.420562 (E_RNA) where: Base-Base interactions energy: -109.358 where: short stacking energy: -55.932 Base-Backbone interact. energy: 4.494 local terms energy: -86.556090 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -6.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -155.242856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.242856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.242856 (E_RNA) where: Base-Base interactions energy: -55.622 where: short stacking energy: -53.568 Base-Backbone interact. energy: -0.268 local terms energy: -99.352808 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -3.912 tors. eta vs tors. theta energy: -9.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -509.481079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.481079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.481079 (E_RNA) where: Base-Base interactions energy: -348.263 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.135 local terms energy: -161.083034 where: bonds (distance) C4'-P energy: -33.688 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -43.017 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: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -495.419586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.419586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.419586 (E_RNA) where: Base-Base interactions energy: -335.847 where: short stacking energy: -148.556 Base-Backbone interact. energy: -1.249 local terms energy: -158.323566 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -459.539473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.539473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.539473 (E_RNA) where: Base-Base interactions energy: -311.695 where: short stacking energy: -131.410 Base-Backbone interact. energy: -1.200 local terms energy: -146.644709 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -430.322757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.322757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.322757 (E_RNA) where: Base-Base interactions energy: -286.521 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.637 local terms energy: -143.164519 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -463.446441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.446441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.446441 (E_RNA) where: Base-Base interactions energy: -310.497 where: short stacking energy: -136.193 Base-Backbone interact. energy: -0.707 local terms energy: -152.243005 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -40.437 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: 358 Temperature: 1.150000 Total energy: -432.871168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.871168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.871168 (E_RNA) where: Base-Base interactions energy: -293.086 where: short stacking energy: -118.058 Base-Backbone interact. energy: 0.457 local terms energy: -140.241774 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -33.540 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: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -341.629191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.629191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.629191 (E_RNA) where: Base-Base interactions energy: -214.674 where: short stacking energy: -87.452 Base-Backbone interact. energy: -0.628 local terms energy: -126.328086 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -24.799 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: 4 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -333.603703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.603703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.603703 (E_RNA) where: Base-Base interactions energy: -223.193 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.262 local terms energy: -110.148580 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -22.848 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: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -203.601666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.601666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.601666 (E_RNA) where: Base-Base interactions energy: -106.211 where: short stacking energy: -44.551 Base-Backbone interact. energy: 0.308 local terms energy: -97.698373 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -143.503929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.503929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.503929 (E_RNA) where: Base-Base interactions energy: -60.021 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.184 local terms energy: -83.298944 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -498.330617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.330617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330617 (E_RNA) where: Base-Base interactions energy: -334.155 where: short stacking energy: -139.421 Base-Backbone interact. energy: 0.444 local terms energy: -164.619305 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -43.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -490.513961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.513961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.513961 (E_RNA) where: Base-Base interactions energy: -328.094 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.012 local terms energy: -162.407591 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -42.616 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: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -460.828600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.828600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.828600 (E_RNA) where: Base-Base interactions energy: -319.718 where: short stacking energy: -127.298 Base-Backbone interact. energy: 0.730 local terms energy: -141.840500 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -34.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -472.787522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.787522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.787522 (E_RNA) where: Base-Base interactions energy: -323.695 where: short stacking energy: -135.371 Base-Backbone interact. energy: -0.885 local terms energy: -148.207624 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -40.460 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: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -441.730736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.730736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.730736 (E_RNA) where: Base-Base interactions energy: -298.307 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.302 local terms energy: -143.122102 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -35.924 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -19.978 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: 6, replica: 7 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -428.289221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.289221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.289221 (E_RNA) where: Base-Base interactions energy: -292.891 where: short stacking energy: -130.907 Base-Backbone interact. energy: -0.674 local terms energy: -134.723975 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -330.167628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.167628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.167628 (E_RNA) where: Base-Base interactions energy: -204.499 where: short stacking energy: -95.338 Base-Backbone interact. energy: -0.794 local terms energy: -124.874955 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -23.599 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: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -312.538619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.538619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.538619 (E_RNA) where: Base-Base interactions energy: -199.469 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.742 local terms energy: -112.328128 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -171.968963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.968963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.968963 (E_RNA) where: Base-Base interactions energy: -77.565 where: short stacking energy: -54.575 Base-Backbone interact. energy: 0.071 local terms energy: -94.475067 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -9.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -131.296889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.296889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.296889 (E_RNA) where: Base-Base interactions energy: -35.190 where: short stacking energy: -36.008 Base-Backbone interact. energy: -1.766 local terms energy: -94.341302 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -499.252900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.252900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.252900 (E_RNA) where: Base-Base interactions energy: -340.454 where: short stacking energy: -147.385 Base-Backbone interact. energy: 1.517 local terms energy: -160.316644 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -491.557872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.557872 (E_RNA) where: Base-Base interactions energy: -328.726 where: short stacking energy: -143.518 Base-Backbone interact. energy: -0.913 local terms energy: -161.918762 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -36.093 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -462.371609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.371609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.371609 (E_RNA) where: Base-Base interactions energy: -308.288 where: short stacking energy: -144.308 Base-Backbone interact. energy: -0.355 local terms energy: -153.728280 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -458.044488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.044488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.044488 (E_RNA) where: Base-Base interactions energy: -324.683 where: short stacking energy: -126.423 Base-Backbone interact. energy: -0.364 local terms energy: -132.998371 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -37.989 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: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -447.549795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.549795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.549795 (E_RNA) where: Base-Base interactions energy: -309.779 where: short stacking energy: -129.764 Base-Backbone interact. energy: -0.007 local terms energy: -137.763831 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -414.065316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.065316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.065316 (E_RNA) where: Base-Base interactions energy: -282.273 where: short stacking energy: -123.809 Base-Backbone interact. energy: -0.197 local terms energy: -131.594990 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -331.006084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.006084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.006084 (E_RNA) where: Base-Base interactions energy: -207.229 where: short stacking energy: -112.021 Base-Backbone interact. energy: 0.289 local terms energy: -124.065927 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -329.020155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.020155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.020155 (E_RNA) where: Base-Base interactions energy: -209.663 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.260 local terms energy: -119.096559 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -143.715902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.715902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.715902 (E_RNA) where: Base-Base interactions energy: -51.387 where: short stacking energy: -46.405 Base-Backbone interact. energy: -0.831 local terms energy: -91.497958 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: 6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -127.951673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.951673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.951673 (E_RNA) where: Base-Base interactions energy: -32.425 where: short stacking energy: -31.234 Base-Backbone interact. energy: -0.262 local terms energy: -95.265045 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -0.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -507.664929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664929 (E_RNA) where: Base-Base interactions energy: -338.526 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.028 local terms energy: -169.110765 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -32.971 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -484.354923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.354923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.354923 (E_RNA) where: Base-Base interactions energy: -321.983 where: short stacking energy: -148.845 Base-Backbone interact. energy: -1.411 local terms energy: -160.960855 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -460.139031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.139031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.139031 (E_RNA) where: Base-Base interactions energy: -314.517 where: short stacking energy: -139.046 Base-Backbone interact. energy: -1.623 local terms energy: -143.999127 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -38.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -457.217256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.217256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.217256 (E_RNA) where: Base-Base interactions energy: -308.944 where: short stacking energy: -139.180 Base-Backbone interact. energy: 0.026 local terms energy: -148.299334 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -449.826976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.826976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.826976 (E_RNA) where: Base-Base interactions energy: -305.149 where: short stacking energy: -125.692 Base-Backbone interact. energy: -0.981 local terms energy: -143.697236 where: bonds (distance) C4'-P energy: -33.868 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -418.339744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.339744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.339744 (E_RNA) where: Base-Base interactions energy: -290.728 where: short stacking energy: -119.984 Base-Backbone interact. energy: -0.143 local terms energy: -127.468977 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -28.085 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -348.858017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.858017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.858017 (E_RNA) where: Base-Base interactions energy: -229.446 where: short stacking energy: -114.127 Base-Backbone interact. energy: 0.267 local terms energy: -119.678568 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.573 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: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -329.245819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.245819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.245819 (E_RNA) where: Base-Base interactions energy: -204.340 where: short stacking energy: -89.511 Base-Backbone interact. energy: -0.546 local terms energy: -124.359849 where: bonds (distance) C4'-P energy: -33.016 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -23.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -155.313675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.313675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.313675 (E_RNA) where: Base-Base interactions energy: -60.829 where: short stacking energy: -44.638 Base-Backbone interact. energy: -1.212 local terms energy: -93.273208 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -0.002 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -145.395004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.395004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.395004 (E_RNA) where: Base-Base interactions energy: -61.652 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.662 local terms energy: -83.081827 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: 4.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -495.927231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.927231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.927231 (E_RNA) where: Base-Base interactions energy: -336.862 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.003 local terms energy: -159.062230 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -44.567 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: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -494.501403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.501403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.501403 (E_RNA) where: Base-Base interactions energy: -335.154 where: short stacking energy: -148.807 Base-Backbone interact. energy: 0.421 local terms energy: -159.768274 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -43.839 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: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -461.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.686786 (E_RNA) where: Base-Base interactions energy: -308.768 where: short stacking energy: -142.003 Base-Backbone interact. energy: -0.271 local terms energy: -152.648059 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -38.925 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: 362 Temperature: 1.050000 Total energy: -436.085147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.085147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.085147 (E_RNA) where: Base-Base interactions energy: -293.543 where: short stacking energy: -134.982 Base-Backbone interact. energy: -0.778 local terms energy: -141.764497 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -38.637 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: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -439.064093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.064093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.064093 (E_RNA) where: Base-Base interactions energy: -291.956 where: short stacking energy: -127.831 Base-Backbone interact. energy: 0.381 local terms energy: -147.489917 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -40.289 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -432.395804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.395804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.395804 (E_RNA) where: Base-Base interactions energy: -289.410 where: short stacking energy: -133.525 Base-Backbone interact. energy: -0.201 local terms energy: -142.784439 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -37.072 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: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -348.968716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.968716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.968716 (E_RNA) where: Base-Base interactions energy: -215.223 where: short stacking energy: -93.206 Base-Backbone interact. energy: -1.942 local terms energy: -131.803624 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -27.923 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: 362 Temperature: 1.250000 Total energy: -329.810976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.810976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.810976 (E_RNA) where: Base-Base interactions energy: -210.337 where: short stacking energy: -82.995 Base-Backbone interact. energy: -0.643 local terms energy: -118.831179 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -20.565 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -23.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -157.485826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.485826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.485826 (E_RNA) where: Base-Base interactions energy: -51.125 where: short stacking energy: -45.181 Base-Backbone interact. energy: -0.296 local terms energy: -106.064084 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -124.554616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.554616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.554616 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -16.054 Base-Backbone interact. energy: 0.628 local terms energy: -83.090757 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: 4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -500.651342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.651342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.651342 (E_RNA) where: Base-Base interactions energy: -342.349 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.004 local terms energy: -158.298401 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -47.284 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -506.980386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.980386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.980386 (E_RNA) where: Base-Base interactions energy: -337.431 where: short stacking energy: -154.642 Base-Backbone interact. energy: -0.913 local terms energy: -168.635990 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -455.929215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.929215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.929215 (E_RNA) where: Base-Base interactions energy: -312.650 where: short stacking energy: -123.962 Base-Backbone interact. energy: 1.147 local terms energy: -144.426854 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -36.480 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -450.322255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.322255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.322255 (E_RNA) where: Base-Base interactions energy: -294.629 where: short stacking energy: -124.255 Base-Backbone interact. energy: -1.396 local terms energy: -154.296699 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -436.154854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.154854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.154854 (E_RNA) where: Base-Base interactions energy: -300.297 where: short stacking energy: -133.926 Base-Backbone interact. energy: 1.126 local terms energy: -136.984391 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -424.402389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.402389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.402389 (E_RNA) where: Base-Base interactions energy: -284.526 where: short stacking energy: -129.769 Base-Backbone interact. energy: -0.752 local terms energy: -139.124574 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -339.718117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.718117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.718117 (E_RNA) where: Base-Base interactions energy: -214.983 where: short stacking energy: -88.024 Base-Backbone interact. energy: -1.704 local terms energy: -123.031220 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -22.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -358.666409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.666409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.666409 (E_RNA) where: Base-Base interactions energy: -235.485 where: short stacking energy: -98.147 Base-Backbone interact. energy: -1.123 local terms energy: -122.058227 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -162.287909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.287909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.287909 (E_RNA) where: Base-Base interactions energy: -64.123 where: short stacking energy: -60.079 Base-Backbone interact. energy: -0.530 local terms energy: -97.634824 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -5.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -134.031685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.031685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.031685 (E_RNA) where: Base-Base interactions energy: -59.784 where: short stacking energy: -40.510 Base-Backbone interact. energy: 2.062 local terms energy: -76.309223 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: 7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -510.667410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.667410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.667410 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.707 local terms energy: -166.359495 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -495.345454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.345454 (E_RNA) where: Base-Base interactions energy: -335.091 where: short stacking energy: -151.997 Base-Backbone interact. energy: -0.675 local terms energy: -159.579389 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -467.650530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.650530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.650530 (E_RNA) where: Base-Base interactions energy: -312.958 where: short stacking energy: -142.829 Base-Backbone interact. energy: -0.066 local terms energy: -154.627102 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -40.674 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: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -454.766453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.766453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.766453 (E_RNA) where: Base-Base interactions energy: -303.768 where: short stacking energy: -135.229 Base-Backbone interact. energy: -0.407 local terms energy: -150.592138 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -452.780672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.780672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.780672 (E_RNA) where: Base-Base interactions energy: -302.696 where: short stacking energy: -121.702 Base-Backbone interact. energy: -2.930 local terms energy: -147.154517 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -432.379384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.379384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.379384 (E_RNA) where: Base-Base interactions energy: -301.117 where: short stacking energy: -130.281 Base-Backbone interact. energy: -1.214 local terms energy: -130.048312 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -37.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -329.136069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.136069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.136069 (E_RNA) where: Base-Base interactions energy: -205.555 where: short stacking energy: -111.887 Base-Backbone interact. energy: 0.791 local terms energy: -124.372304 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -32.331 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -30.832 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: 4 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -344.478504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.478504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.478504 (E_RNA) where: Base-Base interactions energy: -228.816 where: short stacking energy: -107.641 Base-Backbone interact. energy: -0.495 local terms energy: -115.167952 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -21.977 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: 9, replica: 2 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -136.073078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.073078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.073078 (E_RNA) where: Base-Base interactions energy: -44.273 where: short stacking energy: -42.658 Base-Backbone interact. energy: 0.245 local terms energy: -92.045119 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: 5.894 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: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -137.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.249360 (E_RNA) where: Base-Base interactions energy: -51.116 where: short stacking energy: -42.239 Base-Backbone interact. energy: 3.132 local terms energy: -89.265088 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: 2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -507.645634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.645634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.645634 (E_RNA) where: Base-Base interactions energy: -344.030 where: short stacking energy: -155.039 Base-Backbone interact. energy: -0.668 local terms energy: -162.947414 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -50.493 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: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -493.385687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.385687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.385687 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.849 local terms energy: -160.878981 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -476.754734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.754734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.754734 (E_RNA) where: Base-Base interactions energy: -323.541 where: short stacking energy: -132.525 Base-Backbone interact. energy: -0.428 local terms energy: -152.785433 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -41.915 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -441.807386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.807386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.807386 (E_RNA) where: Base-Base interactions energy: -295.326 where: short stacking energy: -129.797 Base-Backbone interact. energy: -0.281 local terms energy: -146.201078 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -448.164763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.164763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.164763 (E_RNA) where: Base-Base interactions energy: -300.829 where: short stacking energy: -138.498 Base-Backbone interact. energy: 0.290 local terms energy: -147.625908 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -429.799098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.799098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.799098 (E_RNA) where: Base-Base interactions energy: -294.442 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.871 local terms energy: -134.486990 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.956 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -37.952 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -364.136760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.136760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.136760 (E_RNA) where: Base-Base interactions energy: -234.388 where: short stacking energy: -121.379 Base-Backbone interact. energy: -0.148 local terms energy: -129.599901 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -334.862031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.862031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.862031 (E_RNA) where: Base-Base interactions energy: -223.264 where: short stacking energy: -105.776 Base-Backbone interact. energy: -0.207 local terms energy: -111.390446 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -15.462 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: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -139.537332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.537332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.537332 (E_RNA) where: Base-Base interactions energy: -49.752 where: short stacking energy: -43.180 Base-Backbone interact. energy: -0.278 local terms energy: -89.507824 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -3.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -143.188144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.188144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.188144 (E_RNA) where: Base-Base interactions energy: -47.320 where: short stacking energy: -27.960 Base-Backbone interact. energy: -0.543 local terms energy: -95.325018 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -512.254473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.254473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.254473 (E_RNA) where: Base-Base interactions energy: -348.462 where: short stacking energy: -153.721 Base-Backbone interact. energy: -0.794 local terms energy: -162.998106 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -49.794 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: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -492.770445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.770445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.770445 (E_RNA) where: Base-Base interactions energy: -336.267 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.832 local terms energy: -155.671950 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -45.822 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -455.383209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.383209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.383209 (E_RNA) where: Base-Base interactions energy: -298.568 where: short stacking energy: -132.337 Base-Backbone interact. energy: -0.316 local terms energy: -156.499808 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -39.754 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: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -447.498522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.498522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.498522 (E_RNA) where: Base-Base interactions energy: -296.706 where: short stacking energy: -132.728 Base-Backbone interact. energy: -0.016 local terms energy: -150.776401 where: bonds (distance) C4'-P energy: -30.894 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -430.019663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.019663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.019663 (E_RNA) where: Base-Base interactions energy: -282.405 where: short stacking energy: -130.709 Base-Backbone interact. energy: -0.180 local terms energy: -147.435592 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -429.218273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.218273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.218273 (E_RNA) where: Base-Base interactions energy: -295.164 where: short stacking energy: -125.083 Base-Backbone interact. energy: -0.454 local terms energy: -133.599920 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -355.045182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.045182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.045182 (E_RNA) where: Base-Base interactions energy: -219.227 where: short stacking energy: -100.192 Base-Backbone interact. energy: 0.201 local terms energy: -136.018456 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -24.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -348.863796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.863796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.863796 (E_RNA) where: Base-Base interactions energy: -225.073 where: short stacking energy: -105.840 Base-Backbone interact. energy: -0.071 local terms energy: -123.719885 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -146.204251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.204251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.204251 (E_RNA) where: Base-Base interactions energy: -60.349 where: short stacking energy: -45.395 Base-Backbone interact. energy: 0.260 local terms energy: -86.115369 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -149.081822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.081822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.081822 (E_RNA) where: Base-Base interactions energy: -67.413 where: short stacking energy: -29.844 Base-Backbone interact. energy: -0.925 local terms energy: -80.743783 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -513.773038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.773038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773038 (E_RNA) where: Base-Base interactions energy: -355.650 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.176 local terms energy: -157.947774 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -47.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -491.922739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.922739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.922739 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -140.236 Base-Backbone interact. energy: -0.241 local terms energy: -164.644779 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -44.405 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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -453.715372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.715372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.715372 (E_RNA) where: Base-Base interactions energy: -293.003 where: short stacking energy: -132.388 Base-Backbone interact. energy: -0.133 local terms energy: -160.579944 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -41.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -427.083428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.083428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.083428 (E_RNA) where: Base-Base interactions energy: -297.646 where: short stacking energy: -127.247 Base-Backbone interact. energy: 0.962 local terms energy: -130.399890 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -429.630541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.630541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.630541 (E_RNA) where: Base-Base interactions energy: -294.355 where: short stacking energy: -123.029 Base-Backbone interact. energy: 0.225 local terms energy: -135.500458 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -30.653 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -370.114865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.114865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.114865 (E_RNA) where: Base-Base interactions energy: -248.754 where: short stacking energy: -112.431 Base-Backbone interact. energy: -0.196 local terms energy: -121.165013 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -433.045309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.045309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.045309 (E_RNA) where: Base-Base interactions energy: -288.027 where: short stacking energy: -126.835 Base-Backbone interact. energy: 0.841 local terms energy: -145.859288 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -34.537 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: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -325.908819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.908819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.908819 (E_RNA) where: Base-Base interactions energy: -212.617 where: short stacking energy: -86.741 Base-Backbone interact. energy: -0.919 local terms energy: -112.373212 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -150.910122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.910122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.910122 (E_RNA) where: Base-Base interactions energy: -64.718 where: short stacking energy: -45.881 Base-Backbone interact. energy: -0.419 local terms energy: -85.772321 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -162.737269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.737269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.737269 (E_RNA) where: Base-Base interactions energy: -73.942 where: short stacking energy: -45.229 Base-Backbone interact. energy: -0.577 local terms energy: -88.217486 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -11.371 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: 5 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -519.371315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.371315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.371315 (E_RNA) where: Base-Base interactions energy: -345.755 where: short stacking energy: -143.816 Base-Backbone interact. energy: -0.102 local terms energy: -173.514382 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -38.897 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -45.903 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: 9 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -487.071299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.071299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.071299 (E_RNA) where: Base-Base interactions energy: -322.533 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.225 local terms energy: -164.312976 where: bonds (distance) C4'-P energy: -33.381 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -452.859301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.859301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.859301 (E_RNA) where: Base-Base interactions energy: -300.175 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.809 local terms energy: -151.875507 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -450.800580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.800580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.800580 (E_RNA) where: Base-Base interactions energy: -296.950 where: short stacking energy: -133.664 Base-Backbone interact. energy: -0.012 local terms energy: -153.838992 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.887 tors. eta vs tors. theta energy: -41.047 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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -435.592956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.592956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.592956 (E_RNA) where: Base-Base interactions energy: -292.372 where: short stacking energy: -123.210 Base-Backbone interact. energy: -0.125 local terms energy: -143.095364 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -38.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -367.480461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.480461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.480461 (E_RNA) where: Base-Base interactions energy: -240.298 where: short stacking energy: -111.750 Base-Backbone interact. energy: 0.372 local terms energy: -127.554160 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -32.093 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: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -442.985860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.985860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.985860 (E_RNA) where: Base-Base interactions energy: -310.615 where: short stacking energy: -119.818 Base-Backbone interact. energy: -0.323 local terms energy: -132.047736 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -340.673690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.673690 (E_RNA) where: Base-Base interactions energy: -216.784 where: short stacking energy: -96.707 Base-Backbone interact. energy: 1.066 local terms energy: -124.955193 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -25.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -141.621651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.621651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.621651 (E_RNA) where: Base-Base interactions energy: -53.981 where: short stacking energy: -37.299 Base-Backbone interact. energy: 0.518 local terms energy: -88.159260 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: 7.272 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: 368 Temperature: 1.350000 Total energy: -139.214311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.214311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.214311 (E_RNA) where: Base-Base interactions energy: -51.220 where: short stacking energy: -48.217 Base-Backbone interact. energy: -0.434 local terms energy: -87.560400 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -4.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -521.494358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494358 (E_RNA) where: Base-Base interactions energy: -352.083 where: short stacking energy: -155.661 Base-Backbone interact. energy: 0.035 local terms energy: -169.445676 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -34.135 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -487.813196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.813196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.813196 (E_RNA) where: Base-Base interactions energy: -326.436 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.410 local terms energy: -160.967016 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -51.175 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -450.348635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.348635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.348635 (E_RNA) where: Base-Base interactions energy: -304.666 where: short stacking energy: -136.399 Base-Backbone interact. energy: -0.697 local terms energy: -144.985544 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -450.846730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.846730 (E_RNA) where: Base-Base interactions energy: -310.533 where: short stacking energy: -138.846 Base-Backbone interact. energy: -0.082 local terms energy: -140.231611 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -35.093 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: 5, replica: 7 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -444.812973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.812973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.812973 (E_RNA) where: Base-Base interactions energy: -298.486 where: short stacking energy: -139.638 Base-Backbone interact. energy: -0.103 local terms energy: -146.224098 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -44.358 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: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -455.957729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.957729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.957729 (E_RNA) where: Base-Base interactions energy: -320.899 where: short stacking energy: -135.357 Base-Backbone interact. energy: -0.263 local terms energy: -134.795578 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -39.904 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: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -340.428525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.428525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.428525 (E_RNA) where: Base-Base interactions energy: -209.008 where: short stacking energy: -90.593 Base-Backbone interact. energy: -0.104 local terms energy: -131.317162 where: bonds (distance) C4'-P energy: -29.718 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -22.051 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -320.513373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.513373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.513373 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -86.440 Base-Backbone interact. energy: -1.487 local terms energy: -106.194316 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -144.558300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.558300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.558300 (E_RNA) where: Base-Base interactions energy: -44.903 where: short stacking energy: -37.476 Base-Backbone interact. energy: -0.407 local terms energy: -99.247721 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -133.523621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.523621 (E_RNA) where: Base-Base interactions energy: -46.449 where: short stacking energy: -26.914 Base-Backbone interact. energy: -0.509 local terms energy: -86.565532 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: 7.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -485.972651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.972651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.972651 (E_RNA) where: Base-Base interactions energy: -322.771 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.431 local terms energy: -162.769843 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -45.274 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: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -507.888683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.888683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.888683 (E_RNA) where: Base-Base interactions energy: -355.697 where: short stacking energy: -155.588 Base-Backbone interact. energy: -0.218 local terms energy: -151.972741 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -50.768 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -463.823919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.823919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.823919 (E_RNA) where: Base-Base interactions energy: -307.983 where: short stacking energy: -139.175 Base-Backbone interact. energy: 4.473 local terms energy: -160.313566 where: bonds (distance) C4'-P energy: -33.711 bonds (distance) P-C4' energy: -33.442 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -44.609 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: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -453.452723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.452723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.452723 (E_RNA) where: Base-Base interactions energy: -317.914 where: short stacking energy: -133.008 Base-Backbone interact. energy: -0.365 local terms energy: -135.173769 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -36.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -445.582640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.582640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.582640 (E_RNA) where: Base-Base interactions energy: -304.100 where: short stacking energy: -127.522 Base-Backbone interact. energy: -0.156 local terms energy: -141.326839 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -441.796252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.796252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.796252 (E_RNA) where: Base-Base interactions energy: -292.488 where: short stacking energy: -137.812 Base-Backbone interact. energy: -0.106 local terms energy: -149.201656 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -45.900 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -350.949092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.949092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.949092 (E_RNA) where: Base-Base interactions energy: -229.700 where: short stacking energy: -99.972 Base-Backbone interact. energy: 0.887 local terms energy: -122.136267 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -14.620 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: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -358.347338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.347338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.347338 (E_RNA) where: Base-Base interactions energy: -231.492 where: short stacking energy: -102.454 Base-Backbone interact. energy: 1.925 local terms energy: -128.780400 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -11.273 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: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -155.713598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.713598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.713598 (E_RNA) where: Base-Base interactions energy: -56.813 where: short stacking energy: -47.080 Base-Backbone interact. energy: -0.892 local terms energy: -98.008378 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -166.815874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.815874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.815874 (E_RNA) where: Base-Base interactions energy: -70.226 where: short stacking energy: -48.641 Base-Backbone interact. energy: 1.022 local terms energy: -97.611849 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -9.801 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: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -497.295164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.295164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.295164 (E_RNA) where: Base-Base interactions energy: -326.219 where: short stacking energy: -140.291 Base-Backbone interact. energy: 0.143 local terms energy: -171.219480 where: bonds (distance) C4'-P energy: -33.202 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -473.698569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.698569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.698569 (E_RNA) where: Base-Base interactions energy: -320.326 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.133 local terms energy: -153.239027 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -43.537 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -508.148022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.148022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.148022 (E_RNA) where: Base-Base interactions energy: -352.453 where: short stacking energy: -158.034 Base-Backbone interact. energy: 2.555 local terms energy: -158.250169 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -474.863037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.863037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.863037 (E_RNA) where: Base-Base interactions energy: -322.854 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.519 local terms energy: -151.490103 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -435.327670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.327670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.327670 (E_RNA) where: Base-Base interactions energy: -297.953 where: short stacking energy: -124.530 Base-Backbone interact. energy: -0.323 local terms energy: -137.052123 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -432.365855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.365855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.365855 (E_RNA) where: Base-Base interactions energy: -289.021 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.725 local terms energy: -142.620673 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -365.533612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.533612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.533612 (E_RNA) where: Base-Base interactions energy: -249.258 where: short stacking energy: -106.125 Base-Backbone interact. energy: 0.922 local terms energy: -117.197201 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -328.026792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.026792 (E_RNA) where: Base-Base interactions energy: -199.786 where: short stacking energy: -93.744 Base-Backbone interact. energy: -0.252 local terms energy: -127.988525 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -135.039743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.039743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.039743 (E_RNA) where: Base-Base interactions energy: -63.491 where: short stacking energy: -50.962 Base-Backbone interact. energy: -0.511 local terms energy: -71.038479 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -7.165 tors. eta vs tors. theta energy: 4.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -131.655228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.655228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.655228 (E_RNA) where: Base-Base interactions energy: -52.006 where: short stacking energy: -39.614 Base-Backbone interact. energy: 3.630 local terms energy: -83.278434 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -500.863799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.863799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.863799 (E_RNA) where: Base-Base interactions energy: -339.242 where: short stacking energy: -144.245 Base-Backbone interact. energy: 0.275 local terms energy: -161.896598 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -27.732 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -455.752716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.752716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.752716 (E_RNA) where: Base-Base interactions energy: -295.966 where: short stacking energy: -126.661 Base-Backbone interact. energy: -0.123 local terms energy: -159.663233 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -34.282 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -499.693512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.693512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.693512 (E_RNA) where: Base-Base interactions energy: -332.868 where: short stacking energy: -137.274 Base-Backbone interact. energy: -0.426 local terms energy: -166.399083 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -45.675 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -464.331071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.331071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.331071 (E_RNA) where: Base-Base interactions energy: -319.798 where: short stacking energy: -131.280 Base-Backbone interact. energy: -0.395 local terms energy: -144.138258 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -43.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -437.591543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.591543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.591543 (E_RNA) where: Base-Base interactions energy: -292.115 where: short stacking energy: -118.902 Base-Backbone interact. energy: -1.223 local terms energy: -144.253943 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -442.616391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.616391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.616391 (E_RNA) where: Base-Base interactions energy: -305.064 where: short stacking energy: -134.854 Base-Backbone interact. energy: -0.505 local terms energy: -137.047020 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -366.745090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.745090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.745090 (E_RNA) where: Base-Base interactions energy: -235.291 where: short stacking energy: -97.162 Base-Backbone interact. energy: 0.084 local terms energy: -131.537457 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.551 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: 8, replica: 1 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -310.614084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.614084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.614084 (E_RNA) where: Base-Base interactions energy: -204.700 where: short stacking energy: -94.421 Base-Backbone interact. energy: 0.015 local terms energy: -105.928951 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -13.090 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: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -155.195333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.195333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.195333 (E_RNA) where: Base-Base interactions energy: -58.925 where: short stacking energy: -53.424 Base-Backbone interact. energy: -0.875 local terms energy: -95.395421 where: bonds (distance) C4'-P energy: -28.455 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -20.129 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: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -142.436192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.436192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.436192 (E_RNA) where: Base-Base interactions energy: -41.776 where: short stacking energy: -36.421 Base-Backbone interact. energy: -0.390 local terms energy: -100.269870 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: 5.032 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: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -497.538619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.538619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.538619 (E_RNA) where: Base-Base interactions energy: -336.671 where: short stacking energy: -151.863 Base-Backbone interact. energy: 1.471 local terms energy: -162.339037 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -44.045 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: 5 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -512.955975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.955975 (E_RNA) where: Base-Base interactions energy: -345.307 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.041 local terms energy: -167.608310 where: bonds (distance) C4'-P energy: -32.630 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.868 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: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -446.672579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.672579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.672579 (E_RNA) where: Base-Base interactions energy: -304.777 where: short stacking energy: -126.275 Base-Backbone interact. energy: -1.663 local terms energy: -140.232617 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -35.091 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: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -481.954778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.954778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.954778 (E_RNA) where: Base-Base interactions energy: -321.129 where: short stacking energy: -143.545 Base-Backbone interact. energy: -0.008 local terms energy: -160.817659 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -34.722 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -422.334081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.334081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.334081 (E_RNA) where: Base-Base interactions energy: -286.449 where: short stacking energy: -112.967 Base-Backbone interact. energy: 0.886 local terms energy: -136.770734 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -422.295268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.295268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.295268 (E_RNA) where: Base-Base interactions energy: -285.145 where: short stacking energy: -113.961 Base-Backbone interact. energy: -0.197 local terms energy: -136.953323 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -28.465 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -35.118 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: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -334.241461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.241461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.241461 (E_RNA) where: Base-Base interactions energy: -215.741 where: short stacking energy: -95.253 Base-Backbone interact. energy: -0.899 local terms energy: -117.602122 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -20.329 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: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -329.968303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.968303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.968303 (E_RNA) where: Base-Base interactions energy: -216.962 where: short stacking energy: -86.927 Base-Backbone interact. energy: -0.554 local terms energy: -112.452916 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -17.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -136.580179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.580179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.580179 (E_RNA) where: Base-Base interactions energy: -45.172 where: short stacking energy: -37.091 Base-Backbone interact. energy: 1.693 local terms energy: -93.101326 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -149.733660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.733660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.733660 (E_RNA) where: Base-Base interactions energy: -55.072 where: short stacking energy: -53.028 Base-Backbone interact. energy: -0.492 local terms energy: -94.170028 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -4.844 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: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -493.948787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.948787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.948787 (E_RNA) where: Base-Base interactions energy: -334.530 where: short stacking energy: -145.154 Base-Backbone interact. energy: -0.297 local terms energy: -159.121559 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -495.764062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.764062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.764062 (E_RNA) where: Base-Base interactions energy: -340.428 where: short stacking energy: -147.167 Base-Backbone interact. energy: -0.144 local terms energy: -155.192533 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -44.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -486.407943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407943 (E_RNA) where: Base-Base interactions energy: -338.548 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.784 local terms energy: -147.075455 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -45.718 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: 4, replica: 8 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -447.873907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.873907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.873907 (E_RNA) where: Base-Base interactions energy: -305.138 where: short stacking energy: -135.627 Base-Backbone interact. energy: -0.766 local terms energy: -141.969899 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -35.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -433.073367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.073367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.073367 (E_RNA) where: Base-Base interactions energy: -289.405 where: short stacking energy: -126.735 Base-Backbone interact. energy: 1.907 local terms energy: -145.575375 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -43.680 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -407.803405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.803405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.803405 (E_RNA) where: Base-Base interactions energy: -273.953 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.411 local terms energy: -133.439104 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -33.637 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: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -356.374712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.374712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.374712 (E_RNA) where: Base-Base interactions energy: -232.954 where: short stacking energy: -98.476 Base-Backbone interact. energy: -0.271 local terms energy: -123.150217 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -23.510 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: 8, replica: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -356.272490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.272490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.272490 (E_RNA) where: Base-Base interactions energy: -232.403 where: short stacking energy: -99.115 Base-Backbone interact. energy: -0.919 local terms energy: -122.950494 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -146.294278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.294278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.294278 (E_RNA) where: Base-Base interactions energy: -67.858 where: short stacking energy: -36.936 Base-Backbone interact. energy: 3.242 local terms energy: -81.677994 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -130.423279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.423279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.423279 (E_RNA) where: Base-Base interactions energy: -41.268 where: short stacking energy: -31.327 Base-Backbone interact. energy: 0.459 local terms energy: -89.613588 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: 7.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -495.877677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.877677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.877677 (E_RNA) where: Base-Base interactions energy: -340.548 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.098 local terms energy: -155.231374 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -35.182 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -43.438 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -496.478397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.478397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.478397 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -146.919 Base-Backbone interact. energy: -0.329 local terms energy: -163.753456 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -46.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -501.001982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.001982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.001982 (E_RNA) where: Base-Base interactions energy: -339.077 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.471 local terms energy: -161.453610 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -436.796140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.796140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.796140 (E_RNA) where: Base-Base interactions energy: -289.544 where: short stacking energy: -131.667 Base-Backbone interact. energy: -0.022 local terms energy: -147.229366 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -443.286942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.286942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.286942 (E_RNA) where: Base-Base interactions energy: -297.188 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.201 local terms energy: -145.897878 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -36.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -410.694253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.694253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.694253 (E_RNA) where: Base-Base interactions energy: -290.315 where: short stacking energy: -118.600 Base-Backbone interact. energy: -0.274 local terms energy: -120.104671 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -352.236466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.236466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.236466 (E_RNA) where: Base-Base interactions energy: -235.198 where: short stacking energy: -100.267 Base-Backbone interact. energy: -0.311 local terms energy: -116.727050 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -23.844 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: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -348.888879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.888879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.888879 (E_RNA) where: Base-Base interactions energy: -229.631 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.726 local terms energy: -118.532152 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -24.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -146.999058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.999058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.999058 (E_RNA) where: Base-Base interactions energy: -66.691 where: short stacking energy: -47.065 Base-Backbone interact. energy: 0.867 local terms energy: -81.174781 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -145.274408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.274408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.274408 (E_RNA) where: Base-Base interactions energy: -45.149 where: short stacking energy: -34.997 Base-Backbone interact. energy: -0.625 local terms energy: -99.500302 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -498.443010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.443010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.443010 (E_RNA) where: Base-Base interactions energy: -343.215 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.355 local terms energy: -154.873401 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -42.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -485.925149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.925149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.925149 (E_RNA) where: Base-Base interactions energy: -317.099 where: short stacking energy: -134.087 Base-Backbone interact. energy: -0.965 local terms energy: -167.861440 where: bonds (distance) C4'-P energy: -32.198 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -45.911 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: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -503.047572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.047572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.047572 (E_RNA) where: Base-Base interactions energy: -339.251 where: short stacking energy: -150.813 Base-Backbone interact. energy: -0.070 local terms energy: -163.726439 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -442.754596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.754596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.754596 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -127.243 Base-Backbone interact. energy: -0.491 local terms energy: -141.290532 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -38.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -430.807512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.807512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.807512 (E_RNA) where: Base-Base interactions energy: -289.373 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.844 local terms energy: -140.591099 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -428.480668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.480668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.480668 (E_RNA) where: Base-Base interactions energy: -282.338 where: short stacking energy: -113.865 Base-Backbone interact. energy: -1.529 local terms energy: -144.613541 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -340.732335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.732335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.732335 (E_RNA) where: Base-Base interactions energy: -214.131 where: short stacking energy: -97.782 Base-Backbone interact. energy: 0.860 local terms energy: -127.461148 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -31.634 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -22.556 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -306.189412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.189412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.189412 (E_RNA) where: Base-Base interactions energy: -190.977 where: short stacking energy: -88.220 Base-Backbone interact. energy: -0.493 local terms energy: -114.719090 where: bonds (distance) C4'-P energy: -13.727 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -20.560 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: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -156.011674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.011674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.011674 (E_RNA) where: Base-Base interactions energy: -56.743 where: short stacking energy: -39.224 Base-Backbone interact. energy: 0.135 local terms energy: -99.403478 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -4.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -126.271433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.271433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.271433 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -30.502 Base-Backbone interact. energy: 0.706 local terms energy: -91.812330 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: 9.209 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: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -495.444381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.444381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.444381 (E_RNA) where: Base-Base interactions energy: -330.643 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.004 local terms energy: -164.797143 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -47.450 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: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -496.851883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.851883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.851883 (E_RNA) where: Base-Base interactions energy: -337.491 where: short stacking energy: -139.010 Base-Backbone interact. energy: -1.055 local terms energy: -158.306031 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.377 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -465.494696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.494696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.494696 (E_RNA) where: Base-Base interactions energy: -314.959 where: short stacking energy: -138.278 Base-Backbone interact. energy: -0.289 local terms energy: -150.246555 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -35.342 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -39.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -454.071933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.071933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.071933 (E_RNA) where: Base-Base interactions energy: -322.911 where: short stacking energy: -133.185 Base-Backbone interact. energy: 0.221 local terms energy: -131.382510 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -431.871106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.871106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.871106 (E_RNA) where: Base-Base interactions energy: -284.655 where: short stacking energy: -122.964 Base-Backbone interact. energy: -0.121 local terms energy: -147.095846 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -423.601024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.601024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.601024 (E_RNA) where: Base-Base interactions energy: -294.366 where: short stacking energy: -123.396 Base-Backbone interact. energy: 0.867 local terms energy: -130.102105 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -341.681207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.681207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.681207 (E_RNA) where: Base-Base interactions energy: -224.200 where: short stacking energy: -104.704 Base-Backbone interact. energy: 2.073 local terms energy: -119.554058 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -336.240466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.240466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.240466 (E_RNA) where: Base-Base interactions energy: -215.110 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.057 local terms energy: -121.073714 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.861 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: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -136.313096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.313096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.313096 (E_RNA) where: Base-Base interactions energy: -51.498 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.108 local terms energy: -84.707710 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: 3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -148.882095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.882095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.882095 (E_RNA) where: Base-Base interactions energy: -62.508 where: short stacking energy: -47.831 Base-Backbone interact. energy: -0.130 local terms energy: -86.243766 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -1.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -499.277353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.277353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.277353 (E_RNA) where: Base-Base interactions energy: -340.299 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.061 local terms energy: -158.916807 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.766 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: 5 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -498.794819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.794819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.794819 (E_RNA) where: Base-Base interactions energy: -336.756 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.123 local terms energy: -161.915162 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -460.985113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.985113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.985113 (E_RNA) where: Base-Base interactions energy: -318.390 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.013 local terms energy: -142.582058 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -42.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -462.264016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.264016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.264016 (E_RNA) where: Base-Base interactions energy: -317.673 where: short stacking energy: -142.607 Base-Backbone interact. energy: 0.821 local terms energy: -145.412042 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -439.130796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.130796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.130796 (E_RNA) where: Base-Base interactions energy: -290.545 where: short stacking energy: -126.122 Base-Backbone interact. energy: -0.380 local terms energy: -148.206175 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -414.701449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.701449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.701449 (E_RNA) where: Base-Base interactions energy: -275.610 where: short stacking energy: -119.211 Base-Backbone interact. energy: 0.004 local terms energy: -139.095071 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -350.593863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.593863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.593863 (E_RNA) where: Base-Base interactions energy: -224.045 where: short stacking energy: -101.065 Base-Backbone interact. energy: 0.391 local terms energy: -126.939537 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -360.445565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.445565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.445565 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -103.841 Base-Backbone interact. energy: -0.548 local terms energy: -128.533776 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -14.107 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: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -139.551403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.551403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.551403 (E_RNA) where: Base-Base interactions energy: -54.660 where: short stacking energy: -40.582 Base-Backbone interact. energy: -0.699 local terms energy: -84.193018 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: 9.012 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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -149.224764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.224764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.224764 (E_RNA) where: Base-Base interactions energy: -68.852 where: short stacking energy: -43.054 Base-Backbone interact. energy: -0.385 local terms energy: -79.987112 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -498.926820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.926820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.926820 (E_RNA) where: Base-Base interactions energy: -331.809 where: short stacking energy: -139.790 Base-Backbone interact. energy: -0.021 local terms energy: -167.096978 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -35.763 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -47.325 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: 2, replica: 5 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -505.578815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.578815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.578815 (E_RNA) where: Base-Base interactions energy: -332.605 where: short stacking energy: -142.009 Base-Backbone interact. energy: 0.433 local terms energy: -173.406541 where: bonds (distance) C4'-P energy: -32.975 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -46.140 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: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -463.422763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.422763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.422763 (E_RNA) where: Base-Base interactions energy: -309.682 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.056 local terms energy: -153.684545 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -42.678 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: 379 Temperature: 1.050000 Total energy: -469.496172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.496172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.496172 (E_RNA) where: Base-Base interactions energy: -313.190 where: short stacking energy: -144.464 Base-Backbone interact. energy: -0.084 local terms energy: -156.222161 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -40.700 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: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -415.052288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.052288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.052288 (E_RNA) where: Base-Base interactions energy: -281.589 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.188 local terms energy: -133.274914 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -411.277840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.277840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.277840 (E_RNA) where: Base-Base interactions energy: -279.780 where: short stacking energy: -122.890 Base-Backbone interact. energy: -0.278 local terms energy: -131.219584 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -354.429644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.429644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.429644 (E_RNA) where: Base-Base interactions energy: -216.226 where: short stacking energy: -96.171 Base-Backbone interact. energy: -0.894 local terms energy: -137.308933 where: bonds (distance) C4'-P energy: -32.702 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -16.021 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -362.291603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.291603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.291603 (E_RNA) where: Base-Base interactions energy: -232.670 where: short stacking energy: -98.094 Base-Backbone interact. energy: -0.330 local terms energy: -129.291599 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -23.181 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: 9, replica: 2 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -148.507697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.507697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.507697 (E_RNA) where: Base-Base interactions energy: -51.612 where: short stacking energy: -50.922 Base-Backbone interact. energy: 0.115 local terms energy: -97.010501 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: 3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -138.472379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.472379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.472379 (E_RNA) where: Base-Base interactions energy: -46.362 where: short stacking energy: -35.353 Base-Backbone interact. energy: -0.262 local terms energy: -91.848576 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: 0.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -505.365309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.365309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.365309 (E_RNA) where: Base-Base interactions energy: -336.806 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.012 local terms energy: -168.547863 where: bonds (distance) C4'-P energy: -32.117 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -46.429 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: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -505.820838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.820838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.820838 (E_RNA) where: Base-Base interactions energy: -342.187 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.795 local terms energy: -162.839447 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -44.001 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -481.344673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.344673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.344673 (E_RNA) where: Base-Base interactions energy: -318.376 where: short stacking energy: -142.993 Base-Backbone interact. energy: -0.454 local terms energy: -162.514013 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -45.723 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: 4, replica: 3 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -458.268522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.268522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.268522 (E_RNA) where: Base-Base interactions energy: -308.842 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.473 local terms energy: -148.953338 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -38.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -425.109656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.109656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.109656 (E_RNA) where: Base-Base interactions energy: -295.269 where: short stacking energy: -124.257 Base-Backbone interact. energy: 1.891 local terms energy: -131.732402 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -17.561 tors. eta vs tors. theta energy: -31.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -439.543949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.543949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.543949 (E_RNA) where: Base-Base interactions energy: -297.860 where: short stacking energy: -140.084 Base-Backbone interact. energy: 0.162 local terms energy: -141.846506 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -355.423547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.423547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.423547 (E_RNA) where: Base-Base interactions energy: -227.109 where: short stacking energy: -97.211 Base-Backbone interact. energy: -0.195 local terms energy: -128.119465 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -335.900379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.900379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.900379 (E_RNA) where: Base-Base interactions energy: -238.997 where: short stacking energy: -89.255 Base-Backbone interact. energy: -0.053 local terms energy: -96.850676 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -139.484625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.484625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.484625 (E_RNA) where: Base-Base interactions energy: -52.088 where: short stacking energy: -40.477 Base-Backbone interact. energy: 0.540 local terms energy: -87.937004 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: 2.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -146.897333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.897333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.897333 (E_RNA) where: Base-Base interactions energy: -57.149 where: short stacking energy: -51.192 Base-Backbone interact. energy: -0.792 local terms energy: -88.956682 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -12.483 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: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -500.263038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263038 (E_RNA) where: Base-Base interactions energy: -332.184 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.006 local terms energy: -168.073099 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -37.109 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -503.674992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.674992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674992 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.106 local terms energy: -147.810087 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -478.877803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.877803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.877803 (E_RNA) where: Base-Base interactions energy: -324.394 where: short stacking energy: -145.559 Base-Backbone interact. energy: -0.270 local terms energy: -154.213455 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -34.266 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -455.222706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.222706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.222706 (E_RNA) where: Base-Base interactions energy: -308.237 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.165 local terms energy: -146.820461 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -409.912904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.912904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.912904 (E_RNA) where: Base-Base interactions energy: -268.929 where: short stacking energy: -120.852 Base-Backbone interact. energy: -0.096 local terms energy: -140.888032 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -32.224 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -32.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -411.093219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.093219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.093219 (E_RNA) where: Base-Base interactions energy: -278.013 where: short stacking energy: -133.976 Base-Backbone interact. energy: -0.215 local terms energy: -132.864692 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -360.473914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.473914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.473914 (E_RNA) where: Base-Base interactions energy: -239.258 where: short stacking energy: -109.494 Base-Backbone interact. energy: -0.625 local terms energy: -120.591653 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -32.547 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: 381 Temperature: 1.250000 Total energy: -306.719191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.719191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.719191 (E_RNA) where: Base-Base interactions energy: -190.667 where: short stacking energy: -88.302 Base-Backbone interact. energy: -0.717 local terms energy: -115.335100 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -20.456 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: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -150.938065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.938065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.938065 (E_RNA) where: Base-Base interactions energy: -55.896 where: short stacking energy: -41.626 Base-Backbone interact. energy: -0.460 local terms energy: -94.582126 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -149.304819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.304819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.304819 (E_RNA) where: Base-Base interactions energy: -49.160 where: short stacking energy: -38.163 Base-Backbone interact. energy: -0.623 local terms energy: -99.522133 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -3.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -505.014477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.014477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.014477 (E_RNA) where: Base-Base interactions energy: -343.544 where: short stacking energy: -153.248 Base-Backbone interact. energy: -0.095 local terms energy: -161.375442 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -35.851 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -490.207029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.207029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.207029 (E_RNA) where: Base-Base interactions energy: -331.313 where: short stacking energy: -149.895 Base-Backbone interact. energy: -1.158 local terms energy: -157.736318 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -470.427476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.427476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.427476 (E_RNA) where: Base-Base interactions energy: -316.876 where: short stacking energy: -133.835 Base-Backbone interact. energy: -1.172 local terms energy: -152.378851 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -40.967 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: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -456.948816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.948816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.948816 (E_RNA) where: Base-Base interactions energy: -314.471 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.219 local terms energy: -142.258951 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -447.326114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.326114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.326114 (E_RNA) where: Base-Base interactions energy: -297.866 where: short stacking energy: -124.128 Base-Backbone interact. energy: 0.733 local terms energy: -150.193755 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -39.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -390.578048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.578048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.578048 (E_RNA) where: Base-Base interactions energy: -266.456 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.634 local terms energy: -123.488536 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -29.375 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: 1 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -375.025905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.025905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.025905 (E_RNA) where: Base-Base interactions energy: -256.860 where: short stacking energy: -113.834 Base-Backbone interact. energy: -0.259 local terms energy: -117.907143 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -19.718 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: 8, replica: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -301.547867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.547867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.547867 (E_RNA) where: Base-Base interactions energy: -190.621 where: short stacking energy: -90.109 Base-Backbone interact. energy: -2.263 local terms energy: -108.663832 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -21.196 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: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -154.261539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.261539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.261539 (E_RNA) where: Base-Base interactions energy: -63.176 where: short stacking energy: -51.219 Base-Backbone interact. energy: -0.466 local terms energy: -90.620301 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: 0.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -166.168269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.168269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.168269 (E_RNA) where: Base-Base interactions energy: -82.637 where: short stacking energy: -49.223 Base-Backbone interact. energy: 0.524 local terms energy: -84.055085 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -514.542189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.542189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.542189 (E_RNA) where: Base-Base interactions energy: -345.266 where: short stacking energy: -147.555 Base-Backbone interact. energy: 1.052 local terms energy: -170.328247 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -36.263 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -488.201120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.201120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.201120 (E_RNA) where: Base-Base interactions energy: -328.927 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.443 local terms energy: -158.830483 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -461.433209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.433209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.433209 (E_RNA) where: Base-Base interactions energy: -320.636 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.200 local terms energy: -140.596801 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -451.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.867689 (E_RNA) where: Base-Base interactions energy: -297.482 where: short stacking energy: -122.239 Base-Backbone interact. energy: 0.290 local terms energy: -154.675312 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -458.922602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.922602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.922602 (E_RNA) where: Base-Base interactions energy: -309.235 where: short stacking energy: -127.905 Base-Backbone interact. energy: -0.500 local terms energy: -149.187353 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -410.589177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.589177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.589177 (E_RNA) where: Base-Base interactions energy: -275.072 where: short stacking energy: -108.844 Base-Backbone interact. energy: -0.838 local terms energy: -134.679356 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -365.736561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.736561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.736561 (E_RNA) where: Base-Base interactions energy: -245.893 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.871 local terms energy: -118.972845 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -305.140889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.140889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.140889 (E_RNA) where: Base-Base interactions energy: -201.355 where: short stacking energy: -92.458 Base-Backbone interact. energy: -0.731 local terms energy: -103.054522 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -17.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -150.904072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.904072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.904072 (E_RNA) where: Base-Base interactions energy: -67.432 where: short stacking energy: -41.068 Base-Backbone interact. energy: 0.004 local terms energy: -83.476199 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.644 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -167.707687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.707687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.707687 (E_RNA) where: Base-Base interactions energy: -74.828 where: short stacking energy: -43.669 Base-Backbone interact. energy: -1.022 local terms energy: -91.857345 where: bonds (distance) C4'-P energy: -18.171 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -508.850408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.850408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.850408 (E_RNA) where: Base-Base interactions energy: -342.570 where: short stacking energy: -150.683 Base-Backbone interact. energy: -0.043 local terms energy: -166.237000 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -35.273 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -483.823010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.823010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.823010 (E_RNA) where: Base-Base interactions energy: -324.699 where: short stacking energy: -146.456 Base-Backbone interact. energy: -0.410 local terms energy: -158.714040 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -464.930139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.930139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.930139 (E_RNA) where: Base-Base interactions energy: -313.098 where: short stacking energy: -141.757 Base-Backbone interact. energy: 0.540 local terms energy: -152.371990 where: bonds (distance) C4'-P energy: -33.017 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -43.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -443.920689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.920689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.920689 (E_RNA) where: Base-Base interactions energy: -304.746 where: short stacking energy: -121.511 Base-Backbone interact. energy: -0.559 local terms energy: -138.615660 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -36.806 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: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -455.761971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.761971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.761971 (E_RNA) where: Base-Base interactions energy: -304.958 where: short stacking energy: -134.254 Base-Backbone interact. energy: -0.040 local terms energy: -150.763682 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -421.651250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.651250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.651250 (E_RNA) where: Base-Base interactions energy: -282.407 where: short stacking energy: -117.041 Base-Backbone interact. energy: 1.688 local terms energy: -140.931831 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -362.173763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.173763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.173763 (E_RNA) where: Base-Base interactions energy: -249.124 where: short stacking energy: -99.692 Base-Backbone interact. energy: 0.953 local terms energy: -114.002984 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -13.003 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: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -312.970847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.970847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.970847 (E_RNA) where: Base-Base interactions energy: -191.781 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.373 local terms energy: -120.817012 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -18.606 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: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -166.235255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.235255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.235255 (E_RNA) where: Base-Base interactions energy: -65.039 where: short stacking energy: -49.826 Base-Backbone interact. energy: -0.631 local terms energy: -100.564657 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -128.196945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.196945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.196945 (E_RNA) where: Base-Base interactions energy: -48.659 where: short stacking energy: -35.890 Base-Backbone interact. energy: -0.509 local terms energy: -79.029077 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: 1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -507.324873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.324873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.324873 (E_RNA) where: Base-Base interactions energy: -346.984 where: short stacking energy: -149.171 Base-Backbone interact. energy: -0.064 local terms energy: -160.276878 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -480.571965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.571965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.571965 (E_RNA) where: Base-Base interactions energy: -315.766 where: short stacking energy: -138.045 Base-Backbone interact. energy: -0.112 local terms energy: -164.693190 where: bonds (distance) C4'-P energy: -29.550 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -457.907745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.907745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.907745 (E_RNA) where: Base-Base interactions energy: -313.210 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.370 local terms energy: -144.327605 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -43.125 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -463.623969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.623969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.623969 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -137.416 Base-Backbone interact. energy: -0.575 local terms energy: -146.321613 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -438.666669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.666669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.666669 (E_RNA) where: Base-Base interactions energy: -306.554 where: short stacking energy: -139.017 Base-Backbone interact. energy: -0.094 local terms energy: -132.018815 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -415.187893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.187893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.187893 (E_RNA) where: Base-Base interactions energy: -277.289 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.940 local terms energy: -136.959755 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -29.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -359.076375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.076375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.076375 (E_RNA) where: Base-Base interactions energy: -231.022 where: short stacking energy: -105.228 Base-Backbone interact. energy: -0.134 local terms energy: -127.920538 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -308.137323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.137323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.137323 (E_RNA) where: Base-Base interactions energy: -194.009 where: short stacking energy: -87.912 Base-Backbone interact. energy: 0.353 local terms energy: -114.481703 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -146.439548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.439548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.439548 (E_RNA) where: Base-Base interactions energy: -44.250 where: short stacking energy: -45.444 Base-Backbone interact. energy: 0.507 local terms energy: -102.695995 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -127.362534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.362534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.362534 (E_RNA) where: Base-Base interactions energy: -38.514 where: short stacking energy: -11.520 Base-Backbone interact. energy: -0.502 local terms energy: -88.346705 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -19.446 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: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -508.017336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.017336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.017336 (E_RNA) where: Base-Base interactions energy: -345.176 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.144 local terms energy: -162.698241 where: bonds (distance) C4'-P energy: -29.455 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -479.689699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.689699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.689699 (E_RNA) where: Base-Base interactions energy: -325.039 where: short stacking energy: -143.714 Base-Backbone interact. energy: 0.369 local terms energy: -155.020091 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -485.187793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.187793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.187793 (E_RNA) where: Base-Base interactions energy: -335.757 where: short stacking energy: -140.585 Base-Backbone interact. energy: -0.349 local terms energy: -149.081364 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -39.697 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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -435.419571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.419571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.419571 (E_RNA) where: Base-Base interactions energy: -294.864 where: short stacking energy: -130.366 Base-Backbone interact. energy: -0.048 local terms energy: -140.506990 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -442.386067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.386067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.386067 (E_RNA) where: Base-Base interactions energy: -308.514 where: short stacking energy: -125.785 Base-Backbone interact. energy: 1.269 local terms energy: -135.141014 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -41.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -417.769966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.769966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.769966 (E_RNA) where: Base-Base interactions energy: -285.957 where: short stacking energy: -124.409 Base-Backbone interact. energy: -0.654 local terms energy: -131.158996 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -352.737874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.737874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.737874 (E_RNA) where: Base-Base interactions energy: -222.911 where: short stacking energy: -115.665 Base-Backbone interact. energy: -0.650 local terms energy: -129.177589 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -33.461 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -16.180 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: 8, replica: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -338.935895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.935895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.935895 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -100.673 Base-Backbone interact. energy: -0.379 local terms energy: -115.987115 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -147.344539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.344539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.344539 (E_RNA) where: Base-Base interactions energy: -54.723 where: short stacking energy: -53.062 Base-Backbone interact. energy: -0.549 local terms energy: -92.072562 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -4.423 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: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -139.648853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.648853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.648853 (E_RNA) where: Base-Base interactions energy: -55.532 where: short stacking energy: -43.001 Base-Backbone interact. energy: 1.682 local terms energy: -85.798857 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -2.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -502.809914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.809914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.809914 (E_RNA) where: Base-Base interactions energy: -347.203 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.179 local terms energy: -155.427747 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -489.567683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.567683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.567683 (E_RNA) where: Base-Base interactions energy: -333.274 where: short stacking energy: -143.818 Base-Backbone interact. energy: -0.415 local terms energy: -155.878293 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -42.827 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: 3, replica: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -487.564843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.564843 (E_RNA) where: Base-Base interactions energy: -330.391 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.742 local terms energy: -156.432409 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -449.040694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.040694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.040694 (E_RNA) where: Base-Base interactions energy: -294.868 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.628 local terms energy: -153.544003 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -43.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -435.242181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.242181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.242181 (E_RNA) where: Base-Base interactions energy: -290.737 where: short stacking energy: -136.704 Base-Backbone interact. energy: -0.004 local terms energy: -144.501312 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -45.729 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: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -435.821034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.821034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.821034 (E_RNA) where: Base-Base interactions energy: -298.865 where: short stacking energy: -128.776 Base-Backbone interact. energy: -0.571 local terms energy: -136.385346 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -345.648418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.648418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.648418 (E_RNA) where: Base-Base interactions energy: -213.373 where: short stacking energy: -105.481 Base-Backbone interact. energy: 0.028 local terms energy: -132.304132 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -340.383728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.383728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.383728 (E_RNA) where: Base-Base interactions energy: -221.312 where: short stacking energy: -94.289 Base-Backbone interact. energy: -1.027 local terms energy: -118.044587 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -18.437 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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -149.242119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.242119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.242119 (E_RNA) where: Base-Base interactions energy: -48.451 where: short stacking energy: -25.838 Base-Backbone interact. energy: -0.389 local terms energy: -100.401387 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: 3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -170.909531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.909531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.909531 (E_RNA) where: Base-Base interactions energy: -71.472 where: short stacking energy: -37.417 Base-Backbone interact. energy: 0.709 local terms energy: -100.146641 where: bonds (distance) C4'-P energy: -32.651 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -6.861 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -500.455411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.455411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.455411 (E_RNA) where: Base-Base interactions energy: -340.377 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.254 local terms energy: -159.824232 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -499.527688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.527688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.527688 (E_RNA) where: Base-Base interactions energy: -347.907 where: short stacking energy: -148.172 Base-Backbone interact. energy: 0.141 local terms energy: -151.761586 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -480.351269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.351269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.351269 (E_RNA) where: Base-Base interactions energy: -341.097 where: short stacking energy: -148.872 Base-Backbone interact. energy: -0.169 local terms energy: -139.085421 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -39.804 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: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -439.648958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.648958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.648958 (E_RNA) where: Base-Base interactions energy: -291.267 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.627 local terms energy: -147.754759 where: bonds (distance) C4'-P energy: -32.735 bonds (distance) P-C4' energy: -28.745 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -420.454651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.454651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.454651 (E_RNA) where: Base-Base interactions energy: -291.243 where: short stacking energy: -129.087 Base-Backbone interact. energy: -0.098 local terms energy: -129.114120 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.754 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: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -421.427999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.427999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.427999 (E_RNA) where: Base-Base interactions energy: -286.354 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.458 local terms energy: -134.615705 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -38.306 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: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -343.545051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.545051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.545051 (E_RNA) where: Base-Base interactions energy: -218.558 where: short stacking energy: -97.244 Base-Backbone interact. energy: -0.497 local terms energy: -124.490438 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -14.607 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: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -353.409529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.409529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.409529 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -99.493 Base-Backbone interact. energy: 1.640 local terms energy: -126.328262 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -22.384 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: 9, replica: 2 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -167.913976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.913976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.913976 (E_RNA) where: Base-Base interactions energy: -63.292 where: short stacking energy: -37.503 Base-Backbone interact. energy: -1.508 local terms energy: -103.114575 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -32.670 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -130.442050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.442050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.442050 (E_RNA) where: Base-Base interactions energy: -55.194 where: short stacking energy: -37.180 Base-Backbone interact. energy: -0.329 local terms energy: -74.919174 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -13.986 flat angles P-C4'-P energy: -2.866 tors. eta vs tors. theta energy: -2.181 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: 389 Temperature: 0.900000 Total energy: -497.616802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.616802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.616802 (E_RNA) where: Base-Base interactions energy: -334.326 where: short stacking energy: -139.611 Base-Backbone interact. energy: -0.753 local terms energy: -162.537141 where: bonds (distance) C4'-P energy: -29.287 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -499.571475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.571475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.571475 (E_RNA) where: Base-Base interactions energy: -339.654 where: short stacking energy: -141.314 Base-Backbone interact. energy: 0.820 local terms energy: -160.737025 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -476.273996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.273996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.273996 (E_RNA) where: Base-Base interactions energy: -328.798 where: short stacking energy: -137.875 Base-Backbone interact. energy: -0.101 local terms energy: -147.374359 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -32.500 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -430.513345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.513345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.513345 (E_RNA) where: Base-Base interactions energy: -286.307 where: short stacking energy: -123.508 Base-Backbone interact. energy: -0.508 local terms energy: -143.698779 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.694 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -434.503558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.503558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.503558 (E_RNA) where: Base-Base interactions energy: -292.571 where: short stacking energy: -119.796 Base-Backbone interact. energy: 0.081 local terms energy: -142.014016 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -418.129250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.129250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.129250 (E_RNA) where: Base-Base interactions energy: -275.181 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.315 local terms energy: -142.632914 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -327.604417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.604417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.604417 (E_RNA) where: Base-Base interactions energy: -209.375 where: short stacking energy: -88.123 Base-Backbone interact. energy: 1.554 local terms energy: -119.783030 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -382.853416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.853416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.853416 (E_RNA) where: Base-Base interactions energy: -253.501 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.553 local terms energy: -128.799244 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -140.091533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.091533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.091533 (E_RNA) where: Base-Base interactions energy: -56.050 where: short stacking energy: -43.728 Base-Backbone interact. energy: -0.624 local terms energy: -83.417735 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: 0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -130.968215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.968215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.968215 (E_RNA) where: Base-Base interactions energy: -49.817 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.701 local terms energy: -80.449835 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -2.018 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: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -497.709950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.709950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.709950 (E_RNA) where: Base-Base interactions energy: -345.101 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.161 local terms energy: -152.447413 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -42.929 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: 390 Temperature: 0.950000 Total energy: -492.253579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.253579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.253579 (E_RNA) where: Base-Base interactions energy: -343.057 where: short stacking energy: -133.240 Base-Backbone interact. energy: -0.102 local terms energy: -149.094508 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -482.788426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.788426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.788426 (E_RNA) where: Base-Base interactions energy: -327.999 where: short stacking energy: -135.587 Base-Backbone interact. energy: 0.641 local terms energy: -155.431306 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -42.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -448.217239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.217239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.217239 (E_RNA) where: Base-Base interactions energy: -302.390 where: short stacking energy: -136.697 Base-Backbone interact. energy: 0.008 local terms energy: -145.835394 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -443.649359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.649359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.649359 (E_RNA) where: Base-Base interactions energy: -291.296 where: short stacking energy: -128.020 Base-Backbone interact. energy: -0.134 local terms energy: -152.219481 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -35.747 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -42.915 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -445.004324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.004324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.004324 (E_RNA) where: Base-Base interactions energy: -289.886 where: short stacking energy: -130.824 Base-Backbone interact. energy: 0.626 local terms energy: -155.744112 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -38.872 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -409.384327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.384327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.384327 (E_RNA) where: Base-Base interactions energy: -269.517 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.260 local terms energy: -139.606959 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -37.093 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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -317.459042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.459042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.459042 (E_RNA) where: Base-Base interactions energy: -205.908 where: short stacking energy: -92.235 Base-Backbone interact. energy: 0.079 local terms energy: -111.629920 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -22.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -150.239758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.239758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.239758 (E_RNA) where: Base-Base interactions energy: -59.551 where: short stacking energy: -41.392 Base-Backbone interact. energy: -0.311 local terms energy: -90.377618 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -166.365414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.365414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.365414 (E_RNA) where: Base-Base interactions energy: -74.005 where: short stacking energy: -53.642 Base-Backbone interact. energy: -0.314 local terms energy: -92.046250 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -500.632899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.632899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.632899 (E_RNA) where: Base-Base interactions energy: -342.450 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.594 local terms energy: -157.589767 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -46.438 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: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -488.056549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.056549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.056549 (E_RNA) where: Base-Base interactions energy: -334.174 where: short stacking energy: -132.323 Base-Backbone interact. energy: -0.230 local terms energy: -153.652353 where: bonds (distance) C4'-P energy: -32.851 bonds (distance) P-C4' energy: -32.553 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -474.796100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.796100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.796100 (E_RNA) where: Base-Base interactions energy: -316.033 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.216 local terms energy: -158.546634 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -457.811702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.811702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.811702 (E_RNA) where: Base-Base interactions energy: -308.861 where: short stacking energy: -130.490 Base-Backbone interact. energy: -0.407 local terms energy: -148.543365 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -26.998 tors. eta vs tors. theta energy: -41.710 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: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -439.976639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.976639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.976639 (E_RNA) where: Base-Base interactions energy: -298.308 where: short stacking energy: -138.466 Base-Backbone interact. energy: -0.039 local terms energy: -141.630025 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -395.902274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.902274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.902274 (E_RNA) where: Base-Base interactions energy: -248.557 where: short stacking energy: -113.227 Base-Backbone interact. energy: -0.068 local terms energy: -147.277809 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -408.743495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.743495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.743495 (E_RNA) where: Base-Base interactions energy: -275.700 where: short stacking energy: -127.493 Base-Backbone interact. energy: -0.301 local terms energy: -132.742015 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -301.922950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.922950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.922950 (E_RNA) where: Base-Base interactions energy: -182.956 where: short stacking energy: -77.583 Base-Backbone interact. energy: -0.557 local terms energy: -118.409965 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -20.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -149.954103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.954103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.954103 (E_RNA) where: Base-Base interactions energy: -64.245 where: short stacking energy: -48.134 Base-Backbone interact. energy: -0.670 local terms energy: -85.039598 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: 0.272 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: 391 Temperature: 1.350000 Total energy: -148.641694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.641694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.641694 (E_RNA) where: Base-Base interactions energy: -67.842 where: short stacking energy: -35.064 Base-Backbone interact. energy: -0.861 local terms energy: -79.939180 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: 3.062 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: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -501.819611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.819611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.819611 (E_RNA) where: Base-Base interactions energy: -349.194 where: short stacking energy: -150.442 Base-Backbone interact. energy: -1.009 local terms energy: -151.616220 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -487.768401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.768401 (E_RNA) where: Base-Base interactions energy: -333.852 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.361 local terms energy: -153.555255 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -476.447014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.447014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.447014 (E_RNA) where: Base-Base interactions energy: -322.180 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.397 local terms energy: -153.870159 where: bonds (distance) C4'-P energy: -31.735 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -459.558346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.558346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.558346 (E_RNA) where: Base-Base interactions energy: -313.948 where: short stacking energy: -133.240 Base-Backbone interact. energy: 0.006 local terms energy: -145.617022 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -435.122214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.122214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.122214 (E_RNA) where: Base-Base interactions energy: -294.262 where: short stacking energy: -127.288 Base-Backbone interact. energy: -0.400 local terms energy: -140.460439 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -372.061345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.061345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.061345 (E_RNA) where: Base-Base interactions energy: -239.499 where: short stacking energy: -111.997 Base-Backbone interact. energy: 0.487 local terms energy: -133.049230 where: bonds (distance) C4'-P energy: -32.398 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -29.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -401.903221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.903221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.903221 (E_RNA) where: Base-Base interactions energy: -266.800 where: short stacking energy: -122.434 Base-Backbone interact. energy: -0.191 local terms energy: -134.911572 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -37.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -311.771533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.771533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.771533 (E_RNA) where: Base-Base interactions energy: -196.016 where: short stacking energy: -80.592 Base-Backbone interact. energy: 0.804 local terms energy: -116.559034 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -145.224665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.224665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.224665 (E_RNA) where: Base-Base interactions energy: -49.582 where: short stacking energy: -42.776 Base-Backbone interact. energy: 0.580 local terms energy: -96.223546 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -131.633163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.633163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.633163 (E_RNA) where: Base-Base interactions energy: -40.531 where: short stacking energy: -26.494 Base-Backbone interact. energy: -0.793 local terms energy: -90.309233 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: 3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -501.367999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.367999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.367999 (E_RNA) where: Base-Base interactions energy: -331.273 where: short stacking energy: -146.410 Base-Backbone interact. energy: -0.282 local terms energy: -169.812981 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -44.319 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -495.186251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.186251 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -143.602 Base-Backbone interact. energy: -0.182 local terms energy: -156.236911 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -485.810786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.810786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.810786 (E_RNA) where: Base-Base interactions energy: -322.924 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.393 local terms energy: -162.493877 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -36.613 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -440.705742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.705742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.705742 (E_RNA) where: Base-Base interactions energy: -293.578 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.148 local terms energy: -146.980083 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -437.200650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.200650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.200650 (E_RNA) where: Base-Base interactions energy: -299.746 where: short stacking energy: -130.614 Base-Backbone interact. energy: 0.161 local terms energy: -137.615441 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -37.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -423.557961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.557961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.557961 (E_RNA) where: Base-Base interactions energy: -283.565 where: short stacking energy: -126.339 Base-Backbone interact. energy: 0.527 local terms energy: -140.519434 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -36.637 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: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -346.522683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.522683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.522683 (E_RNA) where: Base-Base interactions energy: -217.270 where: short stacking energy: -97.164 Base-Backbone interact. energy: -1.022 local terms energy: -128.230928 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -22.198 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: 4 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -314.311401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.311401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311401 (E_RNA) where: Base-Base interactions energy: -203.413 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.227 local terms energy: -110.672015 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -153.438462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.438462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.438462 (E_RNA) where: Base-Base interactions energy: -62.633 where: short stacking energy: -42.950 Base-Backbone interact. energy: -0.329 local terms energy: -90.477294 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.448 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -132.291602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.291602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.291602 (E_RNA) where: Base-Base interactions energy: -39.379 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.342 local terms energy: -92.570295 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -3.203 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: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -512.669999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.669999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.669999 (E_RNA) where: Base-Base interactions energy: -344.061 where: short stacking energy: -151.167 Base-Backbone interact. energy: -0.479 local terms energy: -168.129716 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -46.012 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: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -470.921491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.921491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.921491 (E_RNA) where: Base-Base interactions energy: -312.987 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.241 local terms energy: -157.693126 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -43.717 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: 394 Temperature: 1.000000 Total energy: -481.067946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.067946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.067946 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -140.343 Base-Backbone interact. energy: -0.132 local terms energy: -149.358253 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -45.004 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: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -446.116244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.116244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.116244 (E_RNA) where: Base-Base interactions energy: -305.986 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.995 local terms energy: -139.135575 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -39.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -437.915236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.915236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.915236 (E_RNA) where: Base-Base interactions energy: -291.353 where: short stacking energy: -131.762 Base-Backbone interact. energy: -0.186 local terms energy: -146.375734 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -40.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -423.162135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.162135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.162135 (E_RNA) where: Base-Base interactions energy: -276.377 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.864 local terms energy: -145.921763 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -324.454063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.454063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.454063 (E_RNA) where: Base-Base interactions energy: -206.627 where: short stacking energy: -96.796 Base-Backbone interact. energy: -0.555 local terms energy: -117.271701 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -324.003611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.003611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.003611 (E_RNA) where: Base-Base interactions energy: -202.783 where: short stacking energy: -92.075 Base-Backbone interact. energy: -1.007 local terms energy: -120.214351 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -150.833356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.833356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.833356 (E_RNA) where: Base-Base interactions energy: -73.406 where: short stacking energy: -45.988 Base-Backbone interact. energy: 0.419 local terms energy: -77.846462 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: 1.012 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: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -156.122884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.122884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.122884 (E_RNA) where: Base-Base interactions energy: -66.557 where: short stacking energy: -47.157 Base-Backbone interact. energy: -0.486 local terms energy: -89.080459 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: 2.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -512.917792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.917792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.917792 (E_RNA) where: Base-Base interactions energy: -349.514 where: short stacking energy: -151.773 Base-Backbone interact. energy: 0.139 local terms energy: -163.542935 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -45.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -487.593588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.593588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.593588 (E_RNA) where: Base-Base interactions energy: -338.557 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.226 local terms energy: -148.810047 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -48.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -493.755945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.755945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.755945 (E_RNA) where: Base-Base interactions energy: -331.459 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.036 local terms energy: -162.261531 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -49.950 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: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -446.279149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.279149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.279149 (E_RNA) where: Base-Base interactions energy: -293.777 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.091 local terms energy: -152.411814 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -449.781261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.781261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.781261 (E_RNA) where: Base-Base interactions energy: -307.880 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.102 local terms energy: -141.798604 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -429.712929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.712929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.712929 (E_RNA) where: Base-Base interactions energy: -284.965 where: short stacking energy: -120.398 Base-Backbone interact. energy: -0.327 local terms energy: -144.421020 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -338.095196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.095196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.095196 (E_RNA) where: Base-Base interactions energy: -218.385 where: short stacking energy: -93.085 Base-Backbone interact. energy: 1.383 local terms energy: -121.093110 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -306.685047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.685047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.685047 (E_RNA) where: Base-Base interactions energy: -189.773 where: short stacking energy: -72.227 Base-Backbone interact. energy: -0.657 local terms energy: -116.255188 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -152.607010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.607010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.607010 (E_RNA) where: Base-Base interactions energy: -64.192 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.574 local terms energy: -87.841027 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -139.502739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.502739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.502739 (E_RNA) where: Base-Base interactions energy: -40.993 where: short stacking energy: -38.914 Base-Backbone interact. energy: 0.114 local terms energy: -98.624132 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -9.344 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: 9 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -505.934617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.934617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.934617 (E_RNA) where: Base-Base interactions energy: -337.785 where: short stacking energy: -148.764 Base-Backbone interact. energy: -0.886 local terms energy: -167.263961 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -33.569 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -496.741181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.741181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.741181 (E_RNA) where: Base-Base interactions energy: -338.986 where: short stacking energy: -149.485 Base-Backbone interact. energy: -0.031 local terms energy: -157.724012 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -484.471846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.471846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.471846 (E_RNA) where: Base-Base interactions energy: -318.901 where: short stacking energy: -139.726 Base-Backbone interact. energy: -0.005 local terms energy: -165.565109 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -452.165386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.165386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.165386 (E_RNA) where: Base-Base interactions energy: -308.590 where: short stacking energy: -134.779 Base-Backbone interact. energy: 0.545 local terms energy: -144.120848 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -458.179039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.179039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.179039 (E_RNA) where: Base-Base interactions energy: -301.190 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.615 local terms energy: -156.373241 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -35.706 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -413.177255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.177255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.177255 (E_RNA) where: Base-Base interactions energy: -286.867 where: short stacking energy: -113.963 Base-Backbone interact. energy: 0.010 local terms energy: -126.319786 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -35.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -353.991583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.991583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.991583 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.151 local terms energy: -125.942413 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -27.511 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: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -329.508756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.508756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.508756 (E_RNA) where: Base-Base interactions energy: -221.314 where: short stacking energy: -106.588 Base-Backbone interact. energy: -0.690 local terms energy: -107.505441 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -18.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -146.727615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.727615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.727615 (E_RNA) where: Base-Base interactions energy: -57.194 where: short stacking energy: -50.476 Base-Backbone interact. energy: 1.685 local terms energy: -91.219092 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -32.730 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -126.791258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.791258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.791258 (E_RNA) where: Base-Base interactions energy: -41.016 where: short stacking energy: -39.682 Base-Backbone interact. energy: -0.770 local terms energy: -85.005770 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: 4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -500.117925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.117925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.117925 (E_RNA) where: Base-Base interactions energy: -334.398 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.566 local terms energy: -165.154031 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -507.048930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.048930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.048930 (E_RNA) where: Base-Base interactions energy: -345.762 where: short stacking energy: -151.951 Base-Backbone interact. energy: -0.049 local terms energy: -161.237484 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -42.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -471.723618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.723618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.723618 (E_RNA) where: Base-Base interactions energy: -320.028 where: short stacking energy: -129.034 Base-Backbone interact. energy: -0.270 local terms energy: -151.425767 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -38.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -446.432499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.432499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.432499 (E_RNA) where: Base-Base interactions energy: -303.429 where: short stacking energy: -120.000 Base-Backbone interact. energy: 0.270 local terms energy: -143.273539 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -439.507883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.507883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.507883 (E_RNA) where: Base-Base interactions energy: -286.503 where: short stacking energy: -127.978 Base-Backbone interact. energy: -0.040 local terms energy: -152.964789 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -41.368 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: 7 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -414.196658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.196658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.196658 (E_RNA) where: Base-Base interactions energy: -283.618 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.223 local terms energy: -130.356028 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -354.859076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.859076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.859076 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -108.889 Base-Backbone interact. energy: -0.825 local terms energy: -126.830403 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -14.461 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: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -311.767261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.767261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.767261 (E_RNA) where: Base-Base interactions energy: -183.392 where: short stacking energy: -82.037 Base-Backbone interact. energy: 0.153 local terms energy: -128.527942 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -148.521273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.521273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.521273 (E_RNA) where: Base-Base interactions energy: -53.613 where: short stacking energy: -53.613 Base-Backbone interact. energy: -0.209 local terms energy: -94.698863 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -133.241182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.241182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.241182 (E_RNA) where: Base-Base interactions energy: -50.205 where: short stacking energy: -46.274 Base-Backbone interact. energy: -0.161 local terms energy: -82.875648 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -512.688459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.688459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.688459 (E_RNA) where: Base-Base interactions energy: -352.640 where: short stacking energy: -164.979 Base-Backbone interact. energy: 0.260 local terms energy: -160.308883 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -48.836 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: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -492.847225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.847225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.847225 (E_RNA) where: Base-Base interactions energy: -337.504 where: short stacking energy: -150.536 Base-Backbone interact. energy: -1.024 local terms energy: -154.319173 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -44.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -477.485809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.485809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.485809 (E_RNA) where: Base-Base interactions energy: -328.331 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.664 local terms energy: -148.490266 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -47.197 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: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -450.187658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.187658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.187658 (E_RNA) where: Base-Base interactions energy: -311.911 where: short stacking energy: -133.199 Base-Backbone interact. energy: -0.418 local terms energy: -137.859279 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -435.542944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.542944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.542944 (E_RNA) where: Base-Base interactions energy: -303.032 where: short stacking energy: -130.297 Base-Backbone interact. energy: -0.477 local terms energy: -132.033720 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -403.841501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.841501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.841501 (E_RNA) where: Base-Base interactions energy: -280.724 where: short stacking energy: -110.878 Base-Backbone interact. energy: -0.766 local terms energy: -122.351068 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -27.397 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: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -394.865280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.865280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.865280 (E_RNA) where: Base-Base interactions energy: -268.759 where: short stacking energy: -123.330 Base-Backbone interact. energy: -0.452 local terms energy: -125.653814 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -29.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -308.455784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.455784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.455784 (E_RNA) where: Base-Base interactions energy: -212.102 where: short stacking energy: -88.729 Base-Backbone interact. energy: 2.330 local terms energy: -98.683646 where: bonds (distance) C4'-P energy: -10.039 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -22.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -149.451505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.451505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.451505 (E_RNA) where: Base-Base interactions energy: -59.988 where: short stacking energy: -43.513 Base-Backbone interact. energy: -0.564 local terms energy: -88.899143 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -13.898 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: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -143.649729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.649729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.649729 (E_RNA) where: Base-Base interactions energy: -61.029 where: short stacking energy: -53.486 Base-Backbone interact. energy: 1.161 local terms energy: -83.780821 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -513.511429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.511429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.511429 (E_RNA) where: Base-Base interactions energy: -347.322 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.067 local terms energy: -166.122457 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -36.138 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -48.114 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -489.605930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.605930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605930 (E_RNA) where: Base-Base interactions energy: -333.460 where: short stacking energy: -151.090 Base-Backbone interact. energy: -0.084 local terms energy: -156.062241 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -48.959 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: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -479.009481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.009481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.009481 (E_RNA) where: Base-Base interactions energy: -332.126 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.047 local terms energy: -146.836825 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -43.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -446.794982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.794982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.794982 (E_RNA) where: Base-Base interactions energy: -297.100 where: short stacking energy: -131.412 Base-Backbone interact. energy: -0.538 local terms energy: -149.156963 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -39.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -440.118642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.118642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.118642 (E_RNA) where: Base-Base interactions energy: -291.588 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.801 local terms energy: -147.729567 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -386.938854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.938854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.938854 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -105.244 Base-Backbone interact. energy: -0.218 local terms energy: -134.783338 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -371.291903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.291903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.291903 (E_RNA) where: Base-Base interactions energy: -242.110 where: short stacking energy: -106.322 Base-Backbone interact. energy: -1.020 local terms energy: -128.161514 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -19.826 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: 8, replica: 4 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -353.226624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.226624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.226624 (E_RNA) where: Base-Base interactions energy: -234.972 where: short stacking energy: -104.886 Base-Backbone interact. energy: 1.034 local terms energy: -119.288940 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -29.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -135.526521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.526521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.526521 (E_RNA) where: Base-Base interactions energy: -38.678 where: short stacking energy: -34.830 Base-Backbone interact. energy: -0.517 local terms energy: -96.331718 where: bonds (distance) C4'-P energy: -29.248 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: 7.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -131.407249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.407249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.407249 (E_RNA) where: Base-Base interactions energy: -36.376 where: short stacking energy: -24.480 Base-Backbone interact. energy: -1.282 local terms energy: -93.749467 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: 9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -521.948920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.948920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.948920 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -152.731 Base-Backbone interact. energy: -1.244 local terms energy: -172.603786 where: bonds (distance) C4'-P energy: -32.868 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -483.070856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.070856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.070856 (E_RNA) where: Base-Base interactions energy: -325.598 where: short stacking energy: -140.734 Base-Backbone interact. energy: -0.682 local terms energy: -156.791033 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -45.922 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: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -489.251583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.251583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.251583 (E_RNA) where: Base-Base interactions energy: -336.868 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.009 local terms energy: -152.374335 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -42.350 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -463.431346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.431346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.431346 (E_RNA) where: Base-Base interactions energy: -313.206 where: short stacking energy: -140.650 Base-Backbone interact. energy: -0.843 local terms energy: -149.383071 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -36.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -431.264225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.264225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.264225 (E_RNA) where: Base-Base interactions energy: -280.549 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.025 local terms energy: -150.690039 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -39.880 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -414.405644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.405644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.405644 (E_RNA) where: Base-Base interactions energy: -276.098 where: short stacking energy: -125.560 Base-Backbone interact. energy: -0.056 local terms energy: -138.251271 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -33.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -362.892024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.892024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.892024 (E_RNA) where: Base-Base interactions energy: -236.555 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.095 local terms energy: -126.241718 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -18.529 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: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -333.540956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.540956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.540956 (E_RNA) where: Base-Base interactions energy: -219.554 where: short stacking energy: -95.451 Base-Backbone interact. energy: -0.483 local terms energy: -113.503600 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -138.750937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.750937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.750937 (E_RNA) where: Base-Base interactions energy: -46.649 where: short stacking energy: -44.165 Base-Backbone interact. energy: 3.111 local terms energy: -95.212645 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -5.870 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -135.850220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.850220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.850220 (E_RNA) where: Base-Base interactions energy: -52.757 where: short stacking energy: -44.523 Base-Backbone interact. energy: -0.753 local terms energy: -82.340866 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -23.262 flat angles P-C4'-P energy: -4.972 tors. eta vs tors. theta energy: -0.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -526.250710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.250710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.250710 (E_RNA) where: Base-Base interactions energy: -369.503 where: short stacking energy: -166.347 Base-Backbone interact. energy: 0.261 local terms energy: -157.008399 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -47.247 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -488.381230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.381230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381230 (E_RNA) where: Base-Base interactions energy: -323.731 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.646 local terms energy: -164.003861 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -478.071470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.071470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.071470 (E_RNA) where: Base-Base interactions energy: -314.902 where: short stacking energy: -125.454 Base-Backbone interact. energy: -0.480 local terms energy: -162.689640 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -32.669 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -42.484 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: 401 Temperature: 1.050000 Total energy: -440.040644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.040644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.040644 (E_RNA) where: Base-Base interactions energy: -296.354 where: short stacking energy: -129.057 Base-Backbone interact. energy: -0.801 local terms energy: -142.884963 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -447.466551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.466551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.466551 (E_RNA) where: Base-Base interactions energy: -300.868 where: short stacking energy: -134.599 Base-Backbone interact. energy: -0.367 local terms energy: -146.231853 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -43.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -400.953535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.953535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.953535 (E_RNA) where: Base-Base interactions energy: -276.009 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.423 local terms energy: -124.522001 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -15.995 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: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -346.811169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.811169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.811169 (E_RNA) where: Base-Base interactions energy: -220.359 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.442 local terms energy: -126.009934 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -23.654 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: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -312.754391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.754391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.754391 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -98.970 Base-Backbone interact. energy: 2.266 local terms energy: -113.889983 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -14.821 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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -145.113668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.113668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.113668 (E_RNA) where: Base-Base interactions energy: -58.476 where: short stacking energy: -45.756 Base-Backbone interact. energy: -0.523 local terms energy: -86.114958 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: 4.275 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: 401 Temperature: 1.350000 Total energy: -142.239041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.239041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.239041 (E_RNA) where: Base-Base interactions energy: -48.095 where: short stacking energy: -45.257 Base-Backbone interact. energy: -0.255 local terms energy: -93.888788 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: 1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -498.071485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.071485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.071485 (E_RNA) where: Base-Base interactions energy: -338.779 where: short stacking energy: -142.827 Base-Backbone interact. energy: 0.047 local terms energy: -159.339210 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -524.882762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.882762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882762 (E_RNA) where: Base-Base interactions energy: -353.355 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.076 local terms energy: -171.450964 where: bonds (distance) C4'-P energy: -31.052 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -50.749 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -479.503768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.503768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.503768 (E_RNA) where: Base-Base interactions energy: -319.030 where: short stacking energy: -137.717 Base-Backbone interact. energy: -0.903 local terms energy: -159.570276 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -40.973 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: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -438.009762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.009762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.009762 (E_RNA) where: Base-Base interactions energy: -295.629 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.181 local terms energy: -142.200579 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -32.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -434.843922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.843922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.843922 (E_RNA) where: Base-Base interactions energy: -294.997 where: short stacking energy: -130.030 Base-Backbone interact. energy: -0.209 local terms energy: -139.638355 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -401.226448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.226448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.226448 (E_RNA) where: Base-Base interactions energy: -255.494 where: short stacking energy: -113.667 Base-Backbone interact. energy: -0.146 local terms energy: -145.586048 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -36.681 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: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -371.136053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.136053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.136053 (E_RNA) where: Base-Base interactions energy: -247.786 where: short stacking energy: -109.879 Base-Backbone interact. energy: 0.108 local terms energy: -123.458074 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -32.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -324.610099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.610099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.610099 (E_RNA) where: Base-Base interactions energy: -215.529 where: short stacking energy: -99.102 Base-Backbone interact. energy: 1.589 local terms energy: -110.669699 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -149.321832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.321832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.321832 (E_RNA) where: Base-Base interactions energy: -60.959 where: short stacking energy: -44.961 Base-Backbone interact. energy: -0.818 local terms energy: -87.544350 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -14.091 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -136.216206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.216206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.216206 (E_RNA) where: Base-Base interactions energy: -44.748 where: short stacking energy: -36.885 Base-Backbone interact. energy: 1.325 local terms energy: -92.793122 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: 6.180 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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -505.210410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.210410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.210410 (E_RNA) where: Base-Base interactions energy: -348.021 where: short stacking energy: -146.648 Base-Backbone interact. energy: -1.194 local terms energy: -155.996296 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -43.297 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: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -467.999826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.999826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.999826 (E_RNA) where: Base-Base interactions energy: -312.206 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.441 local terms energy: -155.352862 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -39.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -498.300613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.300613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300613 (E_RNA) where: Base-Base interactions energy: -343.338 where: short stacking energy: -157.026 Base-Backbone interact. energy: -0.705 local terms energy: -154.257867 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -429.409350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.409350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.409350 (E_RNA) where: Base-Base interactions energy: -275.259 where: short stacking energy: -131.906 Base-Backbone interact. energy: -0.134 local terms energy: -154.016558 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -440.127554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.127554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.127554 (E_RNA) where: Base-Base interactions energy: -289.261 where: short stacking energy: -116.232 Base-Backbone interact. energy: 0.129 local terms energy: -150.995620 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -34.346 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -404.070221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.070221 (E_RNA) where: Base-Base interactions energy: -275.024 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.414 local terms energy: -128.632207 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -362.328047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.328047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.328047 (E_RNA) where: Base-Base interactions energy: -226.972 where: short stacking energy: -109.651 Base-Backbone interact. energy: -1.167 local terms energy: -134.189160 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -331.191692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.191692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.191692 (E_RNA) where: Base-Base interactions energy: -208.288 where: short stacking energy: -94.564 Base-Backbone interact. energy: -1.090 local terms energy: -121.813094 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -24.026 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: 2 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -156.486807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.486807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.486807 (E_RNA) where: Base-Base interactions energy: -64.960 where: short stacking energy: -48.052 Base-Backbone interact. energy: -0.339 local terms energy: -91.187264 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -135.714298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.714298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.714298 (E_RNA) where: Base-Base interactions energy: -33.023 where: short stacking energy: -20.663 Base-Backbone interact. energy: -0.448 local terms energy: -102.243161 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: 4.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -498.372586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.372586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.372586 (E_RNA) where: Base-Base interactions energy: -340.920 where: short stacking energy: -142.534 Base-Backbone interact. energy: -0.664 local terms energy: -156.788613 where: bonds (distance) C4'-P energy: -32.808 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -487.385209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.385209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.385209 (E_RNA) where: Base-Base interactions energy: -334.220 where: short stacking energy: -140.090 Base-Backbone interact. energy: -0.188 local terms energy: -152.977377 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -507.867629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.867629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.867629 (E_RNA) where: Base-Base interactions energy: -356.830 where: short stacking energy: -152.379 Base-Backbone interact. energy: -0.156 local terms energy: -150.880838 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -44.554 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: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -433.152218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.152218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.152218 (E_RNA) where: Base-Base interactions energy: -280.650 where: short stacking energy: -118.275 Base-Backbone interact. energy: -0.301 local terms energy: -152.201633 where: bonds (distance) C4'-P energy: -30.594 bonds (distance) P-C4' energy: -34.037 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -32.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -430.936112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.936112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.936112 (E_RNA) where: Base-Base interactions energy: -289.696 where: short stacking energy: -123.681 Base-Backbone interact. energy: -0.299 local terms energy: -140.941036 where: bonds (distance) C4'-P energy: -30.718 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.772 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: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -418.944123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.944123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.944123 (E_RNA) where: Base-Base interactions energy: -286.025 where: short stacking energy: -128.126 Base-Backbone interact. energy: -0.078 local terms energy: -132.840838 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -35.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -373.816391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.816391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.816391 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -107.763 Base-Backbone interact. energy: -0.225 local terms energy: -139.794156 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -32.072 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -362.387440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387440 (E_RNA) where: Base-Base interactions energy: -226.773 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.233 local terms energy: -135.381277 where: bonds (distance) C4'-P energy: -32.392 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -15.692 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: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -154.733200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.733200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.733200 (E_RNA) where: Base-Base interactions energy: -45.407 where: short stacking energy: -42.785 Base-Backbone interact. energy: -0.322 local terms energy: -109.003652 where: bonds (distance) C4'-P energy: -33.384 bonds (distance) P-C4' energy: -35.998 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: 2.062 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: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -148.753347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.753347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.753347 (E_RNA) where: Base-Base interactions energy: -60.908 where: short stacking energy: -24.277 Base-Backbone interact. energy: -1.084 local terms energy: -86.761876 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -501.806255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.806255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.806255 (E_RNA) where: Base-Base interactions energy: -342.481 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.738 local terms energy: -158.586887 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -509.567060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.567060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.567060 (E_RNA) where: Base-Base interactions energy: -348.565 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.052 local terms energy: -160.949333 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -36.617 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -46.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -481.800147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.800147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.800147 (E_RNA) where: Base-Base interactions energy: -327.812 where: short stacking energy: -129.189 Base-Backbone interact. energy: -0.850 local terms energy: -153.137664 where: bonds (distance) C4'-P energy: -35.338 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -439.341763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.341763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.341763 (E_RNA) where: Base-Base interactions energy: -296.032 where: short stacking energy: -127.523 Base-Backbone interact. energy: -0.237 local terms energy: -143.072158 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -411.102860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.102860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.102860 (E_RNA) where: Base-Base interactions energy: -277.617 where: short stacking energy: -119.474 Base-Backbone interact. energy: 0.252 local terms energy: -133.738188 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -31.326 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: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -422.638244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.638244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.638244 (E_RNA) where: Base-Base interactions energy: -288.997 where: short stacking energy: -123.427 Base-Backbone interact. energy: -0.011 local terms energy: -133.629995 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -330.073959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.073959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.073959 (E_RNA) where: Base-Base interactions energy: -207.447 where: short stacking energy: -86.418 Base-Backbone interact. energy: 0.162 local terms energy: -122.789398 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -15.861 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: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -360.434948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.434948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.434948 (E_RNA) where: Base-Base interactions energy: -238.599 where: short stacking energy: -101.898 Base-Backbone interact. energy: -0.995 local terms energy: -120.840977 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -144.610807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.610807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.610807 (E_RNA) where: Base-Base interactions energy: -44.938 where: short stacking energy: -44.407 Base-Backbone interact. energy: 0.013 local terms energy: -99.686332 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -33.385 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -2.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -154.395126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.395126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.395126 (E_RNA) where: Base-Base interactions energy: -54.187 where: short stacking energy: -39.925 Base-Backbone interact. energy: -1.745 local terms energy: -98.463016 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -501.584708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.584708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.584708 (E_RNA) where: Base-Base interactions energy: -339.736 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.099 local terms energy: -161.749781 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -509.223979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.223979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.223979 (E_RNA) where: Base-Base interactions energy: -351.186 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.434 local terms energy: -157.604166 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -460.926427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.926427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.926427 (E_RNA) where: Base-Base interactions energy: -322.080 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.681 local terms energy: -138.165535 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -425.392104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.392104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.392104 (E_RNA) where: Base-Base interactions energy: -274.028 where: short stacking energy: -134.791 Base-Backbone interact. energy: -0.146 local terms energy: -151.218256 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -44.500 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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -433.509603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.509603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.509603 (E_RNA) where: Base-Base interactions energy: -294.146 where: short stacking energy: -135.095 Base-Backbone interact. energy: -0.035 local terms energy: -139.328942 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -414.908718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.908718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.908718 (E_RNA) where: Base-Base interactions energy: -281.077 where: short stacking energy: -125.002 Base-Backbone interact. energy: 2.380 local terms energy: -136.212163 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -383.215987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.215987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.215987 (E_RNA) where: Base-Base interactions energy: -258.208 where: short stacking energy: -117.683 Base-Backbone interact. energy: -0.011 local terms energy: -124.996960 where: bonds (distance) C4'-P energy: -26.958 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -13.052 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -326.547786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.547786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.547786 (E_RNA) where: Base-Base interactions energy: -206.950 where: short stacking energy: -98.976 Base-Backbone interact. energy: -1.028 local terms energy: -118.569240 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -19.532 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: 9, replica: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -165.441250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.441250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.441250 (E_RNA) where: Base-Base interactions energy: -67.000 where: short stacking energy: -60.567 Base-Backbone interact. energy: -0.300 local terms energy: -98.141050 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -7.499 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: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -156.558738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.558738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.558738 (E_RNA) where: Base-Base interactions energy: -76.701 where: short stacking energy: -35.887 Base-Backbone interact. energy: -0.949 local terms energy: -78.908653 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: 6.080 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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -488.019365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.019365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.019365 (E_RNA) where: Base-Base interactions energy: -326.758 where: short stacking energy: -138.717 Base-Backbone interact. energy: -0.233 local terms energy: -161.028894 where: bonds (distance) C4'-P energy: -30.495 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -44.387 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: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -507.159333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.159333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.159333 (E_RNA) where: Base-Base interactions energy: -353.441 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.068 local terms energy: -153.650564 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -50.651 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: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -460.676474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.676474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.676474 (E_RNA) where: Base-Base interactions energy: -321.805 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.260 local terms energy: -138.611572 where: bonds (distance) C4'-P energy: -34.816 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -33.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -446.473055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.473055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.473055 (E_RNA) where: Base-Base interactions energy: -299.462 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.068 local terms energy: -146.943887 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -41.244 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: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -442.457577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.457577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.457577 (E_RNA) where: Base-Base interactions energy: -296.602 where: short stacking energy: -129.929 Base-Backbone interact. energy: 0.578 local terms energy: -146.433692 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -21.766 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -402.203210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.203210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.203210 (E_RNA) where: Base-Base interactions energy: -265.362 where: short stacking energy: -112.104 Base-Backbone interact. energy: -0.530 local terms energy: -136.311299 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -373.052262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.052262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.052262 (E_RNA) where: Base-Base interactions energy: -231.809 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.407 local terms energy: -140.835890 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -30.991 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -333.580601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.580601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.580601 (E_RNA) where: Base-Base interactions energy: -217.550 where: short stacking energy: -92.204 Base-Backbone interact. energy: -0.870 local terms energy: -115.160071 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -145.946188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.946188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.946188 (E_RNA) where: Base-Base interactions energy: -61.581 where: short stacking energy: -48.999 Base-Backbone interact. energy: 0.574 local terms energy: -84.939507 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -2.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -134.231816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.231816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.231816 (E_RNA) where: Base-Base interactions energy: -37.127 where: short stacking energy: -38.127 Base-Backbone interact. energy: -0.833 local terms energy: -96.271737 where: bonds (distance) C4'-P energy: -33.141 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -525.237742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.237742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.237742 (E_RNA) where: Base-Base interactions energy: -354.183 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.694 local terms energy: -170.360846 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -495.329743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.329743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.329743 (E_RNA) where: Base-Base interactions energy: -337.147 where: short stacking energy: -141.802 Base-Backbone interact. energy: -0.631 local terms energy: -157.551849 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -455.250183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.250183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.250183 (E_RNA) where: Base-Base interactions energy: -316.213 where: short stacking energy: -143.257 Base-Backbone interact. energy: -0.426 local terms energy: -138.611425 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -41.897 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: 408 Temperature: 1.050000 Total energy: -472.278031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.278031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.278031 (E_RNA) where: Base-Base interactions energy: -327.205 where: short stacking energy: -137.470 Base-Backbone interact. energy: -1.054 local terms energy: -144.018846 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -430.110472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.110472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.110472 (E_RNA) where: Base-Base interactions energy: -283.545 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.888 local terms energy: -145.676793 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -35.339 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -433.754505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.754505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.754505 (E_RNA) where: Base-Base interactions energy: -291.544 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.274 local terms energy: -141.936435 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -371.300199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.300199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.300199 (E_RNA) where: Base-Base interactions energy: -247.515 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.178 local terms energy: -123.607497 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -29.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -310.291643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.291643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.291643 (E_RNA) where: Base-Base interactions energy: -200.322 where: short stacking energy: -93.897 Base-Backbone interact. energy: 2.269 local terms energy: -112.238485 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -19.551 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -160.283733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.283733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.283733 (E_RNA) where: Base-Base interactions energy: -56.799 where: short stacking energy: -55.519 Base-Backbone interact. energy: -0.051 local terms energy: -103.434081 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -3.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -146.341143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.341143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.341143 (E_RNA) where: Base-Base interactions energy: -60.053 where: short stacking energy: -58.653 Base-Backbone interact. energy: -0.124 local terms energy: -86.164336 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -10.359 flat angles P-C4'-P energy: -13.235 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: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -522.073676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.073676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.073676 (E_RNA) where: Base-Base interactions energy: -356.028 where: short stacking energy: -161.727 Base-Backbone interact. energy: -0.175 local terms energy: -165.870131 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.238 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: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -498.259960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.259960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.259960 (E_RNA) where: Base-Base interactions energy: -339.563 where: short stacking energy: -142.095 Base-Backbone interact. energy: 0.758 local terms energy: -159.454958 where: bonds (distance) C4'-P energy: -31.732 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -468.626238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.626238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.626238 (E_RNA) where: Base-Base interactions energy: -329.778 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.136 local terms energy: -138.712240 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -444.107997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.107997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.107997 (E_RNA) where: Base-Base interactions energy: -305.223 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.181 local terms energy: -138.704573 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -455.409247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.409247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.409247 (E_RNA) where: Base-Base interactions energy: -317.245 where: short stacking energy: -121.792 Base-Backbone interact. energy: -0.618 local terms energy: -137.546105 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.248 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: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -405.012622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.012622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.012622 (E_RNA) where: Base-Base interactions energy: -263.257 where: short stacking energy: -108.740 Base-Backbone interact. energy: 0.369 local terms energy: -142.124852 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -338.271247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.271247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.271247 (E_RNA) where: Base-Base interactions energy: -207.626 where: short stacking energy: -87.950 Base-Backbone interact. energy: -1.302 local terms energy: -129.344021 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -325.642040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.642040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.642040 (E_RNA) where: Base-Base interactions energy: -210.559 where: short stacking energy: -105.748 Base-Backbone interact. energy: -0.253 local terms energy: -114.829450 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -14.488 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: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -153.249806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.249806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.249806 (E_RNA) where: Base-Base interactions energy: -65.413 where: short stacking energy: -59.350 Base-Backbone interact. energy: -0.238 local terms energy: -87.598957 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -127.163471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.163471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.163471 (E_RNA) where: Base-Base interactions energy: -59.236 where: short stacking energy: -34.680 Base-Backbone interact. energy: 1.670 local terms energy: -69.597985 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -10.227 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: 4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -525.959610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.959610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.959610 (E_RNA) where: Base-Base interactions energy: -359.060 where: short stacking energy: -164.835 Base-Backbone interact. energy: -0.309 local terms energy: -166.590121 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -36.563 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.271 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: 2, replica: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -493.789524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.789524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.789524 (E_RNA) where: Base-Base interactions energy: -332.966 where: short stacking energy: -142.784 Base-Backbone interact. energy: -0.003 local terms energy: -160.821385 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -45.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -470.829400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.829400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.829400 (E_RNA) where: Base-Base interactions energy: -323.652 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.106 local terms energy: -147.071004 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -451.176178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.176178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.176178 (E_RNA) where: Base-Base interactions energy: -303.123 where: short stacking energy: -133.197 Base-Backbone interact. energy: -1.320 local terms energy: -146.733353 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -40.246 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: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -421.017253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.017253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.017253 (E_RNA) where: Base-Base interactions energy: -272.358 where: short stacking energy: -107.828 Base-Backbone interact. energy: -1.023 local terms energy: -147.636281 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -40.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -454.902013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.902013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.902013 (E_RNA) where: Base-Base interactions energy: -318.879 where: short stacking energy: -129.006 Base-Backbone interact. energy: -0.542 local terms energy: -135.480985 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -32.781 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -312.882441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.882441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.882441 (E_RNA) where: Base-Base interactions energy: -184.585 where: short stacking energy: -79.190 Base-Backbone interact. energy: 1.335 local terms energy: -129.631808 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -35.212 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -20.247 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: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -335.821138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.821138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.821138 (E_RNA) where: Base-Base interactions energy: -212.300 where: short stacking energy: -93.802 Base-Backbone interact. energy: -0.560 local terms energy: -122.961251 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -141.566220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.566220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.566220 (E_RNA) where: Base-Base interactions energy: -41.498 where: short stacking energy: -38.230 Base-Backbone interact. energy: -1.869 local terms energy: -98.199852 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: 3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -137.401583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.401583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.401583 (E_RNA) where: Base-Base interactions energy: -52.015 where: short stacking energy: -27.448 Base-Backbone interact. energy: -0.356 local terms energy: -85.030230 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: 2.482 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: 5 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -522.411811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.411811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.411811 (E_RNA) where: Base-Base interactions energy: -363.166 where: short stacking energy: -157.597 Base-Backbone interact. energy: 0.167 local terms energy: -159.412689 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -48.293 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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -484.509387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.509387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.509387 (E_RNA) where: Base-Base interactions energy: -328.786 where: short stacking energy: -143.399 Base-Backbone interact. energy: -0.192 local terms energy: -155.531340 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -41.545 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: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -454.098882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.098882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.098882 (E_RNA) where: Base-Base interactions energy: -307.093 where: short stacking energy: -123.434 Base-Backbone interact. energy: -0.916 local terms energy: -146.089289 where: bonds (distance) C4'-P energy: -33.156 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -35.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -454.808214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.808214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.808214 (E_RNA) where: Base-Base interactions energy: -308.596 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.817 local terms energy: -145.395205 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -417.611300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.611300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.611300 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.844 local terms energy: -150.741897 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -39.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -461.981862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.981862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.981862 (E_RNA) where: Base-Base interactions energy: -321.736 where: short stacking energy: -127.680 Base-Backbone interact. energy: -1.077 local terms energy: -139.168847 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -357.124663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.124663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.124663 (E_RNA) where: Base-Base interactions energy: -231.486 where: short stacking energy: -111.993 Base-Backbone interact. energy: -1.343 local terms energy: -124.295879 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -13.765 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: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -340.849475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.849475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.849475 (E_RNA) where: Base-Base interactions energy: -218.374 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.455 local terms energy: -122.020412 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -153.362759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.362759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.362759 (E_RNA) where: Base-Base interactions energy: -57.668 where: short stacking energy: -29.120 Base-Backbone interact. energy: -0.470 local terms energy: -95.224719 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: 0.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -134.909264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.909264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.909264 (E_RNA) where: Base-Base interactions energy: -52.689 where: short stacking energy: -46.790 Base-Backbone interact. energy: 0.813 local terms energy: -83.033472 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: 3.549 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: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -522.350269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.350269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.350269 (E_RNA) where: Base-Base interactions energy: -353.898 where: short stacking energy: -160.292 Base-Backbone interact. energy: -0.568 local terms energy: -167.884419 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -486.698158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.698158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.698158 (E_RNA) where: Base-Base interactions energy: -331.118 where: short stacking energy: -142.105 Base-Backbone interact. energy: -0.166 local terms energy: -155.414529 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -469.102072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.102072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.102072 (E_RNA) where: Base-Base interactions energy: -335.866 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.212 local terms energy: -133.024698 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -436.947493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.947493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.947493 (E_RNA) where: Base-Base interactions energy: -294.184 where: short stacking energy: -129.124 Base-Backbone interact. energy: -0.894 local terms energy: -141.869782 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -36.747 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -459.733403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.733403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.733403 (E_RNA) where: Base-Base interactions energy: -313.757 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.512 local terms energy: -145.464799 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -38.730 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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -416.331063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.331063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.331063 (E_RNA) where: Base-Base interactions energy: -280.685 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.799 local terms energy: -134.846787 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -30.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -380.039174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.039174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.039174 (E_RNA) where: Base-Base interactions energy: -249.301 where: short stacking energy: -110.925 Base-Backbone interact. energy: -0.530 local terms energy: -130.208123 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -335.225757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.225757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.225757 (E_RNA) where: Base-Base interactions energy: -197.690 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.135 local terms energy: -137.401045 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -26.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -157.428581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.428581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.428581 (E_RNA) where: Base-Base interactions energy: -52.588 where: short stacking energy: -49.345 Base-Backbone interact. energy: -0.080 local terms energy: -104.760174 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -14.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -154.520100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.520100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.520100 (E_RNA) where: Base-Base interactions energy: -71.629 where: short stacking energy: -60.944 Base-Backbone interact. energy: -0.327 local terms energy: -82.563770 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -524.538860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.538860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.538860 (E_RNA) where: Base-Base interactions energy: -360.828 where: short stacking energy: -156.678 Base-Backbone interact. energy: -0.079 local terms energy: -163.631772 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -48.536 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: 7 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -486.765707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.765707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.765707 (E_RNA) where: Base-Base interactions energy: -325.835 where: short stacking energy: -140.403 Base-Backbone interact. energy: 0.670 local terms energy: -161.600581 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -41.325 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -483.647814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.647814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.647814 (E_RNA) where: Base-Base interactions energy: -333.198 where: short stacking energy: -147.319 Base-Backbone interact. energy: -0.513 local terms energy: -149.936602 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -481.299439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.299439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.299439 (E_RNA) where: Base-Base interactions energy: -323.165 where: short stacking energy: -133.415 Base-Backbone interact. energy: -0.720 local terms energy: -157.414219 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -32.835 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -440.159684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.159684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.159684 (E_RNA) where: Base-Base interactions energy: -300.516 where: short stacking energy: -132.723 Base-Backbone interact. energy: -1.162 local terms energy: -138.482240 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -40.668 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: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -407.456622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.456622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.456622 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -122.796 Base-Backbone interact. energy: -0.259 local terms energy: -148.811944 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -393.735561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.735561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.735561 (E_RNA) where: Base-Base interactions energy: -266.226 where: short stacking energy: -114.435 Base-Backbone interact. energy: -1.157 local terms energy: -126.352437 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -13.007 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -317.205489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.205489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.205489 (E_RNA) where: Base-Base interactions energy: -201.626 where: short stacking energy: -97.360 Base-Backbone interact. energy: -1.222 local terms energy: -114.356688 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -151.506937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.506937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.506937 (E_RNA) where: Base-Base interactions energy: -57.576 where: short stacking energy: -42.141 Base-Backbone interact. energy: -0.369 local terms energy: -93.562072 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -208.505479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.505479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.505479 (E_RNA) where: Base-Base interactions energy: -102.973 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.573 local terms energy: -104.960141 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -517.976590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.976590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.976590 (E_RNA) where: Base-Base interactions energy: -356.116 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.322 local terms energy: -161.538621 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -47.170 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: 414 Temperature: 0.950000 Total energy: -479.984627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.984627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.984627 (E_RNA) where: Base-Base interactions energy: -336.582 where: short stacking energy: -131.729 Base-Backbone interact. energy: -1.115 local terms energy: -142.287573 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -482.193397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.193397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.193397 (E_RNA) where: Base-Base interactions energy: -330.229 where: short stacking energy: -132.653 Base-Backbone interact. energy: 0.100 local terms energy: -152.064008 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -477.808343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.808343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.808343 (E_RNA) where: Base-Base interactions energy: -325.834 where: short stacking energy: -139.670 Base-Backbone interact. energy: 0.032 local terms energy: -152.006912 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -433.128841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.128841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.128841 (E_RNA) where: Base-Base interactions energy: -286.813 where: short stacking energy: -119.715 Base-Backbone interact. energy: -0.082 local terms energy: -146.233109 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -36.898 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -418.021933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.021933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.021933 (E_RNA) where: Base-Base interactions energy: -279.318 where: short stacking energy: -125.933 Base-Backbone interact. energy: 0.142 local terms energy: -138.845610 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -34.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -342.972816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.972816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.972816 (E_RNA) where: Base-Base interactions energy: -212.376 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.302 local terms energy: -130.294930 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -404.333194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.333194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.333194 (E_RNA) where: Base-Base interactions energy: -275.489 where: short stacking energy: -112.744 Base-Backbone interact. energy: -0.433 local terms energy: -128.411901 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -31.680 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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -174.345697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.345697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.345697 (E_RNA) where: Base-Base interactions energy: -84.785 where: short stacking energy: -45.442 Base-Backbone interact. energy: -0.642 local terms energy: -88.919540 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: 0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -132.989178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.989178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.989178 (E_RNA) where: Base-Base interactions energy: -55.274 where: short stacking energy: -35.476 Base-Backbone interact. energy: -1.479 local terms energy: -76.236813 where: bonds (distance) C4'-P energy: -30.710 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -524.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.450983 (E_RNA) where: Base-Base interactions energy: -361.886 where: short stacking energy: -152.646 Base-Backbone interact. energy: 0.740 local terms energy: -163.305304 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -501.192087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.192087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.192087 (E_RNA) where: Base-Base interactions energy: -340.223 where: short stacking energy: -154.302 Base-Backbone interact. energy: -0.262 local terms energy: -160.707031 where: bonds (distance) C4'-P energy: -23.077 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -42.501 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: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -479.663358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.663358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.663358 (E_RNA) where: Base-Base interactions energy: -329.508 where: short stacking energy: -149.106 Base-Backbone interact. energy: -0.855 local terms energy: -149.300866 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -43.877 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: 415 Temperature: 1.050000 Total energy: -472.168503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.168503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.168503 (E_RNA) where: Base-Base interactions energy: -322.534 where: short stacking energy: -133.386 Base-Backbone interact. energy: -1.995 local terms energy: -147.639530 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -40.409 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: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -420.290858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.290858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.290858 (E_RNA) where: Base-Base interactions energy: -276.874 where: short stacking energy: -121.476 Base-Backbone interact. energy: -0.162 local terms energy: -143.255426 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -37.589 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: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -392.237501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.237501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.237501 (E_RNA) where: Base-Base interactions energy: -253.709 where: short stacking energy: -111.971 Base-Backbone interact. energy: 1.218 local terms energy: -139.745855 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -318.269631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.269631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.269631 (E_RNA) where: Base-Base interactions energy: -206.095 where: short stacking energy: -98.171 Base-Backbone interact. energy: 0.173 local terms energy: -112.347615 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -21.518 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -392.267961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.267961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.267961 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.408 local terms energy: -128.190125 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -16.183 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: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -134.976027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.976027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.976027 (E_RNA) where: Base-Base interactions energy: -46.531 where: short stacking energy: -33.340 Base-Backbone interact. energy: -1.570 local terms energy: -86.874737 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: 0.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -146.659242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.659242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.659242 (E_RNA) where: Base-Base interactions energy: -52.185 where: short stacking energy: -46.447 Base-Backbone interact. energy: 0.002 local terms energy: -94.476569 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -517.681893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.681893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.681893 (E_RNA) where: Base-Base interactions energy: -352.366 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.124 local terms energy: -165.191225 where: bonds (distance) C4'-P energy: -33.331 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -47.783 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: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -500.877864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.877864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.877864 (E_RNA) where: Base-Base interactions energy: -351.129 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.754 local terms energy: -148.994814 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -40.527 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -473.486332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.486332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.486332 (E_RNA) where: Base-Base interactions energy: -312.842 where: short stacking energy: -123.361 Base-Backbone interact. energy: -0.143 local terms energy: -160.501507 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -44.667 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: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -482.472366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.472366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.472366 (E_RNA) where: Base-Base interactions energy: -331.780 where: short stacking energy: -146.332 Base-Backbone interact. energy: -0.500 local terms energy: -150.192387 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -44.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -431.320192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.320192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.320192 (E_RNA) where: Base-Base interactions energy: -297.382 where: short stacking energy: -131.572 Base-Backbone interact. energy: 0.369 local terms energy: -134.307097 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -362.376157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.376157 (E_RNA) where: Base-Base interactions energy: -224.002 where: short stacking energy: -105.028 Base-Backbone interact. energy: -1.731 local terms energy: -136.643161 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -372.490020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.490020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.490020 (E_RNA) where: Base-Base interactions energy: -245.483 where: short stacking energy: -99.903 Base-Backbone interact. energy: -0.227 local terms energy: -126.779861 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -350.567288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.567288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.567288 (E_RNA) where: Base-Base interactions energy: -228.069 where: short stacking energy: -103.032 Base-Backbone interact. energy: -1.640 local terms energy: -120.858157 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -23.211 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: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -135.766216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.766216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.766216 (E_RNA) where: Base-Base interactions energy: -50.098 where: short stacking energy: -32.039 Base-Backbone interact. energy: -0.636 local terms energy: -85.032506 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: 6.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -132.299173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.299173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.299173 (E_RNA) where: Base-Base interactions energy: -41.117 where: short stacking energy: -38.139 Base-Backbone interact. energy: -1.619 local terms energy: -89.562336 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: 2.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -517.232614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.232614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.232614 (E_RNA) where: Base-Base interactions energy: -349.001 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.187 local terms energy: -168.044772 where: bonds (distance) C4'-P energy: -31.725 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -46.743 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -493.976125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.976125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.976125 (E_RNA) where: Base-Base interactions energy: -337.323 where: short stacking energy: -143.673 Base-Backbone interact. energy: -0.101 local terms energy: -156.552742 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -474.010227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.010227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.010227 (E_RNA) where: Base-Base interactions energy: -326.411 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.957 local terms energy: -146.642711 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -24.360 tors. eta vs tors. theta energy: -39.912 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: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -473.632153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.632153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.632153 (E_RNA) where: Base-Base interactions energy: -308.404 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.755 local terms energy: -164.472518 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -36.728 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -426.700338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.700338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.700338 (E_RNA) where: Base-Base interactions energy: -284.818 where: short stacking energy: -120.230 Base-Backbone interact. energy: -0.233 local terms energy: -141.649835 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -36.881 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -394.869823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.869823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.869823 (E_RNA) where: Base-Base interactions energy: -263.151 where: short stacking energy: -114.605 Base-Backbone interact. energy: -0.134 local terms energy: -131.585231 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -29.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -373.011312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.011312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.011312 (E_RNA) where: Base-Base interactions energy: -237.018 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.290 local terms energy: -135.704013 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -350.533705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.533705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.533705 (E_RNA) where: Base-Base interactions energy: -230.614 where: short stacking energy: -102.339 Base-Backbone interact. energy: -0.343 local terms energy: -119.576509 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -28.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -164.107845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.107845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.107845 (E_RNA) where: Base-Base interactions energy: -86.396 where: short stacking energy: -49.167 Base-Backbone interact. energy: 2.450 local terms energy: -80.162023 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: 2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -133.403298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.403298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.403298 (E_RNA) where: Base-Base interactions energy: -56.074 where: short stacking energy: -32.902 Base-Backbone interact. energy: 0.212 local terms energy: -77.540817 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -521.968503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.968503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.968503 (E_RNA) where: Base-Base interactions energy: -355.729 where: short stacking energy: -158.265 Base-Backbone interact. energy: -0.162 local terms energy: -166.077014 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -481.387626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.387626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.387626 (E_RNA) where: Base-Base interactions energy: -328.613 where: short stacking energy: -143.716 Base-Backbone interact. energy: -0.437 local terms energy: -152.337776 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -39.082 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -486.323963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.323963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323963 (E_RNA) where: Base-Base interactions energy: -329.899 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.106 local terms energy: -156.319398 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -43.954 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: 418 Temperature: 1.050000 Total energy: -464.397472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.397472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.397472 (E_RNA) where: Base-Base interactions energy: -317.378 where: short stacking energy: -138.222 Base-Backbone interact. energy: -0.573 local terms energy: -146.447077 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -40.033 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: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -438.519014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.519014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.519014 (E_RNA) where: Base-Base interactions energy: -293.990 where: short stacking energy: -120.955 Base-Backbone interact. energy: -1.111 local terms energy: -143.418232 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -383.510957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.510957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.510957 (E_RNA) where: Base-Base interactions energy: -240.839 where: short stacking energy: -98.227 Base-Backbone interact. energy: -0.928 local terms energy: -141.744255 where: bonds (distance) C4'-P energy: -31.424 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -356.132323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.132323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.132323 (E_RNA) where: Base-Base interactions energy: -213.180 where: short stacking energy: -90.276 Base-Backbone interact. energy: -0.296 local terms energy: -142.655586 where: bonds (distance) C4'-P energy: -30.048 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -15.684 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: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -354.011843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.011843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.011843 (E_RNA) where: Base-Base interactions energy: -228.459 where: short stacking energy: -94.411 Base-Backbone interact. energy: -0.496 local terms energy: -125.057065 where: bonds (distance) C4'-P energy: -30.038 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -141.397814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.397814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.397814 (E_RNA) where: Base-Base interactions energy: -60.735 where: short stacking energy: -50.816 Base-Backbone interact. energy: -0.816 local terms energy: -79.846211 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -8.729 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: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -132.566565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.566565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.566565 (E_RNA) where: Base-Base interactions energy: -33.921 where: short stacking energy: -22.386 Base-Backbone interact. energy: -0.382 local terms energy: -98.263546 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -32.965 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -515.618391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.618391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.618391 (E_RNA) where: Base-Base interactions energy: -346.065 where: short stacking energy: -150.435 Base-Backbone interact. energy: -0.444 local terms energy: -169.109720 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -482.130977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.130977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.130977 (E_RNA) where: Base-Base interactions energy: -327.365 where: short stacking energy: -131.704 Base-Backbone interact. energy: -0.225 local terms energy: -154.541240 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -41.269 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: 6 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -468.077754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.077754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.077754 (E_RNA) where: Base-Base interactions energy: -320.604 where: short stacking energy: -136.853 Base-Backbone interact. energy: -1.373 local terms energy: -146.100794 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -454.863500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.863500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.863500 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -122.019 Base-Backbone interact. energy: -0.739 local terms energy: -151.581035 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -435.707122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.707122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.707122 (E_RNA) where: Base-Base interactions energy: -304.046 where: short stacking energy: -139.833 Base-Backbone interact. energy: 0.272 local terms energy: -131.933003 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -417.132259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.132259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.132259 (E_RNA) where: Base-Base interactions energy: -276.598 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.661 local terms energy: -139.873749 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -31.317 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: 8 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -364.765754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.765754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.765754 (E_RNA) where: Base-Base interactions energy: -240.755 where: short stacking energy: -97.144 Base-Backbone interact. energy: -0.517 local terms energy: -123.494191 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -351.749046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.749046 (E_RNA) where: Base-Base interactions energy: -229.744 where: short stacking energy: -99.679 Base-Backbone interact. energy: 1.824 local terms energy: -123.829219 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -24.240 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: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -146.208337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.208337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.208337 (E_RNA) where: Base-Base interactions energy: -67.543 where: short stacking energy: -46.742 Base-Backbone interact. energy: 0.534 local terms energy: -79.199523 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -130.537354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.537354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.537354 (E_RNA) where: Base-Base interactions energy: -37.510 where: short stacking energy: -31.811 Base-Backbone interact. energy: -1.378 local terms energy: -91.649002 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: 3.286 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: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -510.315228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.315228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.315228 (E_RNA) where: Base-Base interactions energy: -343.123 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.547 local terms energy: -166.644722 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -48.086 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: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -479.357263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.357263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.357263 (E_RNA) where: Base-Base interactions energy: -334.021 where: short stacking energy: -150.839 Base-Backbone interact. energy: -0.117 local terms energy: -145.218913 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -43.449 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: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -443.084895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.084895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.084895 (E_RNA) where: Base-Base interactions energy: -302.969 where: short stacking energy: -123.441 Base-Backbone interact. energy: 0.098 local terms energy: -140.213751 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -34.258 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -469.949316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.949316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.949316 (E_RNA) where: Base-Base interactions energy: -320.069 where: short stacking energy: -150.355 Base-Backbone interact. energy: 0.679 local terms energy: -150.560031 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -440.522757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.522757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.522757 (E_RNA) where: Base-Base interactions energy: -297.894 where: short stacking energy: -123.802 Base-Backbone interact. energy: -1.152 local terms energy: -141.477114 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -32.548 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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -402.222312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.222312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.222312 (E_RNA) where: Base-Base interactions energy: -277.881 where: short stacking energy: -118.975 Base-Backbone interact. energy: -0.959 local terms energy: -123.381741 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -28.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -331.813398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.813398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.813398 (E_RNA) where: Base-Base interactions energy: -213.621 where: short stacking energy: -104.372 Base-Backbone interact. energy: -1.146 local terms energy: -117.045513 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -20.606 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: 420 Temperature: 1.250000 Total energy: -329.683687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.683687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.683687 (E_RNA) where: Base-Base interactions energy: -217.016 where: short stacking energy: -92.063 Base-Backbone interact. energy: -0.942 local terms energy: -111.725499 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -27.531 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -146.676135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.676135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.676135 (E_RNA) where: Base-Base interactions energy: -56.748 where: short stacking energy: -38.954 Base-Backbone interact. energy: -1.143 local terms energy: -88.784420 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: 3.363 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: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -138.470893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.470893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.470893 (E_RNA) where: Base-Base interactions energy: -52.897 where: short stacking energy: -39.821 Base-Backbone interact. energy: 0.307 local terms energy: -85.880891 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: 0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -508.111088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.111088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.111088 (E_RNA) where: Base-Base interactions energy: -350.235 where: short stacking energy: -143.323 Base-Backbone interact. energy: -0.089 local terms energy: -157.787061 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -484.629423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.629423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.629423 (E_RNA) where: Base-Base interactions energy: -334.620 where: short stacking energy: -147.105 Base-Backbone interact. energy: 0.364 local terms energy: -150.372933 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -28.487 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -447.846003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.846003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.846003 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -126.214 Base-Backbone interact. energy: -1.162 local terms energy: -144.753682 where: bonds (distance) C4'-P energy: -22.858 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -35.941 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: 1 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -439.661807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.661807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.661807 (E_RNA) where: Base-Base interactions energy: -305.657 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.132 local terms energy: -133.872248 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -456.244156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.244156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.244156 (E_RNA) where: Base-Base interactions energy: -310.234 where: short stacking energy: -133.898 Base-Backbone interact. energy: -0.260 local terms energy: -145.750144 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -40.872 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: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -408.306841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.306841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.306841 (E_RNA) where: Base-Base interactions energy: -282.648 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.114 local terms energy: -125.545684 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -395.153579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.153579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.153579 (E_RNA) where: Base-Base interactions energy: -260.504 where: short stacking energy: -112.093 Base-Backbone interact. energy: -1.004 local terms energy: -133.645288 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -19.773 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -164.683755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.683755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.683755 (E_RNA) where: Base-Base interactions energy: -60.051 where: short stacking energy: -55.823 Base-Backbone interact. energy: -0.584 local terms energy: -104.049058 where: bonds (distance) C4'-P energy: -32.108 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -10.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -301.692802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.692802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692802 (E_RNA) where: Base-Base interactions energy: -193.269 where: short stacking energy: -95.786 Base-Backbone interact. energy: -1.068 local terms energy: -107.355923 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -130.202250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.202250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.202250 (E_RNA) where: Base-Base interactions energy: -48.541 where: short stacking energy: -23.870 Base-Backbone interact. energy: -0.287 local terms energy: -81.374886 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: 9.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -516.873821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.873821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.873821 (E_RNA) where: Base-Base interactions energy: -350.040 where: short stacking energy: -153.745 Base-Backbone interact. energy: 0.284 local terms energy: -167.118177 where: bonds (distance) C4'-P energy: -32.935 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -50.830 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: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -484.883371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.883371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.883371 (E_RNA) where: Base-Base interactions energy: -335.079 where: short stacking energy: -137.179 Base-Backbone interact. energy: -0.263 local terms energy: -149.540892 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -38.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -451.556284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.556284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.556284 (E_RNA) where: Base-Base interactions energy: -302.622 where: short stacking energy: -136.384 Base-Backbone interact. energy: -0.513 local terms energy: -148.421162 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -33.019 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -34.585 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: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -449.945717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.945717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.945717 (E_RNA) where: Base-Base interactions energy: -306.977 where: short stacking energy: -130.692 Base-Backbone interact. energy: -1.258 local terms energy: -141.710439 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -37.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -466.857358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.857358 (E_RNA) where: Base-Base interactions energy: -319.156 where: short stacking energy: -144.875 Base-Backbone interact. energy: -0.635 local terms energy: -147.066520 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -416.870659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.870659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.870659 (E_RNA) where: Base-Base interactions energy: -283.208 where: short stacking energy: -116.331 Base-Backbone interact. energy: 0.675 local terms energy: -134.337820 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -399.868309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.868309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.868309 (E_RNA) where: Base-Base interactions energy: -258.914 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.424 local terms energy: -140.530697 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -38.141 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: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -155.998464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.998464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.998464 (E_RNA) where: Base-Base interactions energy: -64.978 where: short stacking energy: -47.795 Base-Backbone interact. energy: -0.268 local terms energy: -90.752324 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -322.214140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.214140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.214140 (E_RNA) where: Base-Base interactions energy: -209.104 where: short stacking energy: -101.713 Base-Backbone interact. energy: -0.118 local terms energy: -112.992128 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -131.806199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.806199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.806199 (E_RNA) where: Base-Base interactions energy: -50.075 where: short stacking energy: -41.395 Base-Backbone interact. energy: 1.225 local terms energy: -82.957043 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -0.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -521.899737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.899737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.899737 (E_RNA) where: Base-Base interactions energy: -360.873 where: short stacking energy: -148.929 Base-Backbone interact. energy: -1.829 local terms energy: -159.197964 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -455.952099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.952099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.952099 (E_RNA) where: Base-Base interactions energy: -302.033 where: short stacking energy: -123.537 Base-Backbone interact. energy: 0.085 local terms energy: -154.003770 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -36.479 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -478.814951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.814951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.814951 (E_RNA) where: Base-Base interactions energy: -331.344 where: short stacking energy: -132.276 Base-Backbone interact. energy: -0.522 local terms energy: -146.949726 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -449.237480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.237480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.237480 (E_RNA) where: Base-Base interactions energy: -312.395 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.310 local terms energy: -136.531944 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -33.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -458.322398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.322398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.322398 (E_RNA) where: Base-Base interactions energy: -311.828 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.180 local terms energy: -146.314514 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -42.142 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: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -416.760783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.760783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.760783 (E_RNA) where: Base-Base interactions energy: -282.596 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.257 local terms energy: -133.907945 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -403.650431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.650431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.650431 (E_RNA) where: Base-Base interactions energy: -280.659 where: short stacking energy: -119.937 Base-Backbone interact. energy: -1.184 local terms energy: -121.807204 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -347.461924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.461924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.461924 (E_RNA) where: Base-Base interactions energy: -237.694 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.023 local terms energy: -109.745322 where: bonds (distance) C4'-P energy: -8.259 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -161.843593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.843593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.843593 (E_RNA) where: Base-Base interactions energy: -56.643 where: short stacking energy: -52.006 Base-Backbone interact. energy: -0.257 local terms energy: -104.943745 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -129.106707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.106707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.106707 (E_RNA) where: Base-Base interactions energy: -47.745 where: short stacking energy: -30.714 Base-Backbone interact. energy: -0.228 local terms energy: -81.134478 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: 8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -524.163049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.163049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.163049 (E_RNA) where: Base-Base interactions energy: -355.023 where: short stacking energy: -153.803 Base-Backbone interact. energy: -0.119 local terms energy: -169.020872 where: bonds (distance) C4'-P energy: -31.578 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -38.767 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -464.181006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.181006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.181006 (E_RNA) where: Base-Base interactions energy: -313.034 where: short stacking energy: -131.984 Base-Backbone interact. energy: -0.224 local terms energy: -150.923068 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -475.494990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.494990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494990 (E_RNA) where: Base-Base interactions energy: -320.248 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.150 local terms energy: -155.096683 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -42.371 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: 1 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -464.116483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.116483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.116483 (E_RNA) where: Base-Base interactions energy: -313.072 where: short stacking energy: -134.181 Base-Backbone interact. energy: -0.919 local terms energy: -150.125696 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -42.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -454.876329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.876329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.876329 (E_RNA) where: Base-Base interactions energy: -300.085 where: short stacking energy: -122.803 Base-Backbone interact. energy: -1.196 local terms energy: -153.595120 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -420.270839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.270839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.270839 (E_RNA) where: Base-Base interactions energy: -282.008 where: short stacking energy: -128.509 Base-Backbone interact. energy: -0.126 local terms energy: -138.136389 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -395.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.306468 (E_RNA) where: Base-Base interactions energy: -266.951 where: short stacking energy: -115.089 Base-Backbone interact. energy: -0.557 local terms energy: -127.798272 where: bonds (distance) C4'-P energy: -31.204 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -13.429 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: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -303.765654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.765654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.765654 (E_RNA) where: Base-Base interactions energy: -190.806 where: short stacking energy: -90.724 Base-Backbone interact. energy: 1.974 local terms energy: -114.934061 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -149.836017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.836017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.836017 (E_RNA) where: Base-Base interactions energy: -63.367 where: short stacking energy: -50.554 Base-Backbone interact. energy: -0.174 local terms energy: -86.295180 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -148.943163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.943163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.943163 (E_RNA) where: Base-Base interactions energy: -67.917 where: short stacking energy: -60.543 Base-Backbone interact. energy: -0.418 local terms energy: -80.607400 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -518.679255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.679255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.679255 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.098 local terms energy: -161.004437 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -46.832 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -476.233494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.233494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.233494 (E_RNA) where: Base-Base interactions energy: -313.968 where: short stacking energy: -134.026 Base-Backbone interact. energy: -0.149 local terms energy: -162.116413 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -33.708 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -39.399 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: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -455.298551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.298551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.298551 (E_RNA) where: Base-Base interactions energy: -315.045 where: short stacking energy: -134.860 Base-Backbone interact. energy: -0.218 local terms energy: -140.035817 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -474.164215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.164215 (E_RNA) where: Base-Base interactions energy: -323.325 where: short stacking energy: -140.392 Base-Backbone interact. energy: -0.049 local terms energy: -150.790691 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -19.052 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -448.846870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.846870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.846870 (E_RNA) where: Base-Base interactions energy: -305.610 where: short stacking energy: -136.067 Base-Backbone interact. energy: -1.608 local terms energy: -141.628313 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -388.717035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.717035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.717035 (E_RNA) where: Base-Base interactions energy: -262.913 where: short stacking energy: -113.973 Base-Backbone interact. energy: 0.003 local terms energy: -125.806696 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -33.231 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: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -426.164908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.164908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.164908 (E_RNA) where: Base-Base interactions energy: -292.872 where: short stacking energy: -130.958 Base-Backbone interact. energy: 2.813 local terms energy: -136.106773 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -42.520 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: 4 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -327.025420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.025420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.025420 (E_RNA) where: Base-Base interactions energy: -212.673 where: short stacking energy: -80.629 Base-Backbone interact. energy: -0.607 local terms energy: -113.745301 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -9.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -157.601219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.601219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.601219 (E_RNA) where: Base-Base interactions energy: -54.672 where: short stacking energy: -47.220 Base-Backbone interact. energy: -0.578 local terms energy: -102.350631 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 0.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -150.945550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.945550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.945550 (E_RNA) where: Base-Base interactions energy: -57.213 where: short stacking energy: -48.680 Base-Backbone interact. energy: -1.299 local terms energy: -92.433559 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: 2.213 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: 426 Temperature: 0.900000 Total energy: -521.625875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.625875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625875 (E_RNA) where: Base-Base interactions energy: -348.179 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.536 local terms energy: -172.910644 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -34.958 flat angles C4'-P-C4' energy: -34.671 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -48.643 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: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -493.595915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.595915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.595915 (E_RNA) where: Base-Base interactions energy: -324.329 where: short stacking energy: -139.341 Base-Backbone interact. energy: -0.201 local terms energy: -169.065456 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -35.118 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -42.863 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: 6 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -486.667114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.667114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.667114 (E_RNA) where: Base-Base interactions energy: -328.095 where: short stacking energy: -142.173 Base-Backbone interact. energy: -0.272 local terms energy: -158.300199 where: bonds (distance) C4'-P energy: -34.800 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -440.961538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.961538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.961538 (E_RNA) where: Base-Base interactions energy: -310.345 where: short stacking energy: -135.721 Base-Backbone interact. energy: -0.642 local terms energy: -129.974213 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -18.848 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -43.990 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: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -439.877124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.877124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.877124 (E_RNA) where: Base-Base interactions energy: -303.402 where: short stacking energy: -128.756 Base-Backbone interact. energy: -0.235 local terms energy: -136.239847 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -40.636 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: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -393.638924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.638924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.638924 (E_RNA) where: Base-Base interactions energy: -246.614 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.567 local terms energy: -146.457450 where: bonds (distance) C4'-P energy: -32.138 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -420.468501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.468501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.468501 (E_RNA) where: Base-Base interactions energy: -290.567 where: short stacking energy: -131.161 Base-Backbone interact. energy: -1.153 local terms energy: -128.748584 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -315.029467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.029467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.029467 (E_RNA) where: Base-Base interactions energy: -202.910 where: short stacking energy: -93.272 Base-Backbone interact. energy: -0.783 local terms energy: -111.336595 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -18.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -145.796343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.796343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.796343 (E_RNA) where: Base-Base interactions energy: -49.342 where: short stacking energy: -37.819 Base-Backbone interact. energy: -0.469 local terms energy: -95.985458 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -17.423 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: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -142.436214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.436214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.436214 (E_RNA) where: Base-Base interactions energy: -58.249 where: short stacking energy: -44.500 Base-Backbone interact. energy: -0.397 local terms energy: -83.790340 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: 6.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -527.958740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.958740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.958740 (E_RNA) where: Base-Base interactions energy: -360.770 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.227 local terms energy: -166.962079 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -50.637 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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -473.907948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.907948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.907948 (E_RNA) where: Base-Base interactions energy: -323.876 where: short stacking energy: -134.510 Base-Backbone interact. energy: -0.460 local terms energy: -149.571444 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -38.659 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: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -480.214349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.214349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.214349 (E_RNA) where: Base-Base interactions energy: -331.475 where: short stacking energy: -137.327 Base-Backbone interact. energy: -0.152 local terms energy: -148.587141 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -41.328 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: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -449.249215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.249215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.249215 (E_RNA) where: Base-Base interactions energy: -299.053 where: short stacking energy: -138.798 Base-Backbone interact. energy: -0.338 local terms energy: -149.858319 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -39.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -437.916360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.916360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.916360 (E_RNA) where: Base-Base interactions energy: -296.302 where: short stacking energy: -125.064 Base-Backbone interact. energy: -1.051 local terms energy: -140.563288 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -33.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -407.109949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.109949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.109949 (E_RNA) where: Base-Base interactions energy: -273.115 where: short stacking energy: -126.585 Base-Backbone interact. energy: -0.067 local terms energy: -133.928503 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -32.314 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: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -412.550676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.550676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.550676 (E_RNA) where: Base-Base interactions energy: -275.231 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.481 local terms energy: -136.838906 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -41.662 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: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -339.449161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.449161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.449161 (E_RNA) where: Base-Base interactions energy: -208.753 where: short stacking energy: -94.501 Base-Backbone interact. energy: -0.531 local terms energy: -130.165187 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -152.600633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.600633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.600633 (E_RNA) where: Base-Base interactions energy: -67.837 where: short stacking energy: -58.314 Base-Backbone interact. energy: -0.441 local terms energy: -84.322782 where: bonds (distance) C4'-P energy: -24.622 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -141.267420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.267420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.267420 (E_RNA) where: Base-Base interactions energy: -48.503 where: short stacking energy: -30.980 Base-Backbone interact. energy: -0.574 local terms energy: -92.190687 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -5.149 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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -526.947135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.947135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.947135 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.298 local terms energy: -172.670933 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -477.364613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.364613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.364613 (E_RNA) where: Base-Base interactions energy: -330.315 where: short stacking energy: -136.523 Base-Backbone interact. energy: -0.133 local terms energy: -146.916687 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -38.344 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -482.665669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.665669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.665669 (E_RNA) where: Base-Base interactions energy: -337.570 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.026 local terms energy: -145.069701 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -431.596027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.596027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.596027 (E_RNA) where: Base-Base interactions energy: -296.299 where: short stacking energy: -121.027 Base-Backbone interact. energy: -0.171 local terms energy: -135.125883 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -34.514 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: 428 Temperature: 1.100000 Total energy: -433.159245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.159245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.159245 (E_RNA) where: Base-Base interactions energy: -292.701 where: short stacking energy: -128.833 Base-Backbone interact. energy: 0.598 local terms energy: -141.056223 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -37.000 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: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -431.326545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.326545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.326545 (E_RNA) where: Base-Base interactions energy: -292.716 where: short stacking energy: -128.050 Base-Backbone interact. energy: 0.975 local terms energy: -139.585542 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -30.117 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -37.944 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -381.442885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.442885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.442885 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -106.181 Base-Backbone interact. energy: -1.632 local terms energy: -118.035613 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -13.025 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: 8, replica: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -332.285584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.285584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.285584 (E_RNA) where: Base-Base interactions energy: -212.570 where: short stacking energy: -99.058 Base-Backbone interact. energy: -0.496 local terms energy: -119.218966 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -26.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -160.070104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.070104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.070104 (E_RNA) where: Base-Base interactions energy: -59.318 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.072 local terms energy: -100.680085 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -130.990973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.990973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.990973 (E_RNA) where: Base-Base interactions energy: -50.313 where: short stacking energy: -28.715 Base-Backbone interact. energy: 0.704 local terms energy: -81.382185 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: 5.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -517.790364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.790364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.790364 (E_RNA) where: Base-Base interactions energy: -351.507 where: short stacking energy: -153.504 Base-Backbone interact. energy: -0.100 local terms energy: -166.182528 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -483.619700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.619700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.619700 (E_RNA) where: Base-Base interactions energy: -330.647 where: short stacking energy: -136.323 Base-Backbone interact. energy: -1.095 local terms energy: -151.877707 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -479.875538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.875538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.875538 (E_RNA) where: Base-Base interactions energy: -323.218 where: short stacking energy: -133.745 Base-Backbone interact. energy: -0.260 local terms energy: -156.397767 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -456.025746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.025746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.025746 (E_RNA) where: Base-Base interactions energy: -311.502 where: short stacking energy: -135.330 Base-Backbone interact. energy: -0.300 local terms energy: -144.224248 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -43.831 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: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -429.265696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.265696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.265696 (E_RNA) where: Base-Base interactions energy: -286.100 where: short stacking energy: -122.079 Base-Backbone interact. energy: -0.302 local terms energy: -142.863511 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -31.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -431.884866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.884866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.884866 (E_RNA) where: Base-Base interactions energy: -304.833 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.625 local terms energy: -126.426379 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -41.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -338.901555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.901555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.901555 (E_RNA) where: Base-Base interactions energy: -213.214 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.207 local terms energy: -125.480354 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -359.649429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.649429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.649429 (E_RNA) where: Base-Base interactions energy: -219.127 where: short stacking energy: -103.739 Base-Backbone interact. energy: 0.482 local terms energy: -141.004439 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -136.392133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.392133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.392133 (E_RNA) where: Base-Base interactions energy: -45.425 where: short stacking energy: -41.679 Base-Backbone interact. energy: -0.322 local terms energy: -90.645553 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: 3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -131.141414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.141414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.141414 (E_RNA) where: Base-Base interactions energy: -53.047 where: short stacking energy: -48.512 Base-Backbone interact. energy: -1.087 local terms energy: -77.006960 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -2.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -514.035795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.035795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.035795 (E_RNA) where: Base-Base interactions energy: -348.639 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.453 local terms energy: -164.942915 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -31.225 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -487.742837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.742837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.742837 (E_RNA) where: Base-Base interactions energy: -341.464 where: short stacking energy: -142.223 Base-Backbone interact. energy: -0.976 local terms energy: -145.302626 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -41.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -467.579464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.579464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.579464 (E_RNA) where: Base-Base interactions energy: -314.350 where: short stacking energy: -146.678 Base-Backbone interact. energy: -0.106 local terms energy: -153.123684 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -456.531887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.531887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.531887 (E_RNA) where: Base-Base interactions energy: -319.135 where: short stacking energy: -128.884 Base-Backbone interact. energy: 0.186 local terms energy: -137.582922 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -35.457 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: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -448.087839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.087839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.087839 (E_RNA) where: Base-Base interactions energy: -306.449 where: short stacking energy: -125.117 Base-Backbone interact. energy: -0.178 local terms energy: -141.460401 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -429.790961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.790961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.790961 (E_RNA) where: Base-Base interactions energy: -288.890 where: short stacking energy: -123.604 Base-Backbone interact. energy: -0.161 local terms energy: -140.739368 where: bonds (distance) C4'-P energy: -25.770 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -370.615939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.615939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.615939 (E_RNA) where: Base-Base interactions energy: -237.212 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.993 local terms energy: -132.411300 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -17.862 tors. eta vs tors. theta energy: -30.271 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: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -298.890740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.890740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.890740 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -82.289 Base-Backbone interact. energy: -1.398 local terms energy: -123.477383 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -23.584 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: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -142.557472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.557472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.557472 (E_RNA) where: Base-Base interactions energy: -46.840 where: short stacking energy: -43.317 Base-Backbone interact. energy: -0.098 local terms energy: -95.619881 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -34.397 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -1.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -140.391671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.391671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.391671 (E_RNA) where: Base-Base interactions energy: -51.709 where: short stacking energy: -44.395 Base-Backbone interact. energy: -0.338 local terms energy: -88.344338 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -514.575277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.575277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.575277 (E_RNA) where: Base-Base interactions energy: -355.393 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.006 local terms energy: -159.176194 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -19.667 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -480.203992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.203992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.203992 (E_RNA) where: Base-Base interactions energy: -318.611 where: short stacking energy: -141.311 Base-Backbone interact. energy: -1.028 local terms energy: -160.564757 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -27.557 tors. eta vs tors. theta energy: -42.888 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -475.412311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.412311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.412311 (E_RNA) where: Base-Base interactions energy: -326.736 where: short stacking energy: -142.070 Base-Backbone interact. energy: -0.051 local terms energy: -148.625939 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -450.404627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.404627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.404627 (E_RNA) where: Base-Base interactions energy: -296.099 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.572 local terms energy: -153.733537 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -46.433 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: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -467.789747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.789747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.789747 (E_RNA) where: Base-Base interactions energy: -320.727 where: short stacking energy: -143.113 Base-Backbone interact. energy: -0.099 local terms energy: -146.963628 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -411.752459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.752459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.752459 (E_RNA) where: Base-Base interactions energy: -274.701 where: short stacking energy: -128.575 Base-Backbone interact. energy: 1.159 local terms energy: -138.210499 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -315.974846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.974846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.974846 (E_RNA) where: Base-Base interactions energy: -194.754 where: short stacking energy: -90.275 Base-Backbone interact. energy: 0.414 local terms energy: -121.634675 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -21.863 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -279.492244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.492244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.492244 (E_RNA) where: Base-Base interactions energy: -167.480 where: short stacking energy: -89.727 Base-Backbone interact. energy: 0.179 local terms energy: -112.191074 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -143.256028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.256028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.256028 (E_RNA) where: Base-Base interactions energy: -53.378 where: short stacking energy: -45.681 Base-Backbone interact. energy: 0.040 local terms energy: -89.918335 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -134.341923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.341923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.341923 (E_RNA) where: Base-Base interactions energy: -52.963 where: short stacking energy: -45.571 Base-Backbone interact. energy: -0.535 local terms energy: -80.844621 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: 2.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -517.969535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.969535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.969535 (E_RNA) where: Base-Base interactions energy: -339.698 where: short stacking energy: -153.261 Base-Backbone interact. energy: -0.400 local terms energy: -177.872042 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -49.143 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: 432 Temperature: 0.950000 Total energy: -472.004500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.004500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.004500 (E_RNA) where: Base-Base interactions energy: -316.089 where: short stacking energy: -136.375 Base-Backbone interact. energy: 0.014 local terms energy: -155.929648 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -472.494727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.494727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.494727 (E_RNA) where: Base-Base interactions energy: -309.912 where: short stacking energy: -126.742 Base-Backbone interact. energy: -1.726 local terms energy: -160.856745 where: bonds (distance) C4'-P energy: -32.679 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -39.839 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -442.655791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.655791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.655791 (E_RNA) where: Base-Base interactions energy: -295.040 where: short stacking energy: -125.579 Base-Backbone interact. energy: -0.200 local terms energy: -147.416258 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -40.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -469.950238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.950238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.950238 (E_RNA) where: Base-Base interactions energy: -319.700 where: short stacking energy: -129.351 Base-Backbone interact. energy: -0.517 local terms energy: -149.734132 where: bonds (distance) C4'-P energy: -32.528 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -379.039539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.039539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.039539 (E_RNA) where: Base-Base interactions energy: -238.815 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.237 local terms energy: -139.987755 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -33.630 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -329.438222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.438222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.438222 (E_RNA) where: Base-Base interactions energy: -197.597 where: short stacking energy: -95.981 Base-Backbone interact. energy: -0.234 local terms energy: -131.606448 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -30.480 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: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -290.325323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.325323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.325323 (E_RNA) where: Base-Base interactions energy: -191.120 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.221 local terms energy: -98.983898 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -14.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -150.745640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.745640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.745640 (E_RNA) where: Base-Base interactions energy: -58.111 where: short stacking energy: -40.448 Base-Backbone interact. energy: 1.088 local terms energy: -93.721781 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -136.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.222705 (E_RNA) where: Base-Base interactions energy: -40.776 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.280 local terms energy: -95.167569 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -500.858878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.858878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.858878 (E_RNA) where: Base-Base interactions energy: -347.491 where: short stacking energy: -142.656 Base-Backbone interact. energy: -0.316 local terms energy: -153.051591 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -491.634421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.634421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.634421 (E_RNA) where: Base-Base interactions energy: -333.967 where: short stacking energy: -147.803 Base-Backbone interact. energy: -0.173 local terms energy: -157.494490 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -463.164554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.164554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.164554 (E_RNA) where: Base-Base interactions energy: -302.758 where: short stacking energy: -141.557 Base-Backbone interact. energy: 0.408 local terms energy: -160.814248 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -460.466319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.466319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.466319 (E_RNA) where: Base-Base interactions energy: -323.991 where: short stacking energy: -137.541 Base-Backbone interact. energy: -0.700 local terms energy: -135.774392 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -41.870 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -426.469543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.469543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.469543 (E_RNA) where: Base-Base interactions energy: -286.705 where: short stacking energy: -122.236 Base-Backbone interact. energy: -0.131 local terms energy: -139.633285 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -35.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -389.574804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.574804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.574804 (E_RNA) where: Base-Base interactions energy: -259.771 where: short stacking energy: -129.252 Base-Backbone interact. energy: -0.019 local terms energy: -129.785210 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -20.663 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -318.226259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.226259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.226259 (E_RNA) where: Base-Base interactions energy: -187.818 where: short stacking energy: -89.593 Base-Backbone interact. energy: -1.611 local terms energy: -128.797220 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -21.472 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -287.544505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.544505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.544505 (E_RNA) where: Base-Base interactions energy: -167.838 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.277 local terms energy: -119.429678 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -16.835 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: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -166.907261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.907261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.907261 (E_RNA) where: Base-Base interactions energy: -80.759 where: short stacking energy: -43.229 Base-Backbone interact. energy: -1.009 local terms energy: -85.139868 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: 0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -135.409480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.409480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.409480 (E_RNA) where: Base-Base interactions energy: -43.863 where: short stacking energy: -39.249 Base-Backbone interact. energy: -0.188 local terms energy: -91.358140 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -494.491434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.491434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.491434 (E_RNA) where: Base-Base interactions energy: -336.133 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.175 local terms energy: -158.183695 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -36.036 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -502.177351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.177351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.177351 (E_RNA) where: Base-Base interactions energy: -337.387 where: short stacking energy: -145.173 Base-Backbone interact. energy: -1.080 local terms energy: -163.709734 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -481.767350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.767350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767350 (E_RNA) where: Base-Base interactions energy: -321.287 where: short stacking energy: -130.872 Base-Backbone interact. energy: -0.135 local terms energy: -160.346242 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -453.929717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.929717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.929717 (E_RNA) where: Base-Base interactions energy: -301.816 where: short stacking energy: -136.083 Base-Backbone interact. energy: -0.682 local terms energy: -151.431421 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -40.653 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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -458.663512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.663512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.663512 (E_RNA) where: Base-Base interactions energy: -298.700 where: short stacking energy: -136.481 Base-Backbone interact. energy: 0.027 local terms energy: -159.991248 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -33.510 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -376.914202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.914202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.914202 (E_RNA) where: Base-Base interactions energy: -250.814 where: short stacking energy: -104.989 Base-Backbone interact. energy: 2.709 local terms energy: -128.809136 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -27.750 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: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -321.269743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.269743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.269743 (E_RNA) where: Base-Base interactions energy: -185.284 where: short stacking energy: -83.049 Base-Backbone interact. energy: -1.023 local terms energy: -134.962868 where: bonds (distance) C4'-P energy: -32.974 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -28.291 flat angles P-C4'-P energy: -18.803 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: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -340.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.660856 (E_RNA) where: Base-Base interactions energy: -219.181 where: short stacking energy: -97.644 Base-Backbone interact. energy: -0.937 local terms energy: -120.543016 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -145.788946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.788946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.788946 (E_RNA) where: Base-Base interactions energy: -58.035 where: short stacking energy: -47.833 Base-Backbone interact. energy: -0.181 local terms energy: -87.572606 where: bonds (distance) C4'-P energy: -27.984 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: 1.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -139.635103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.635103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.635103 (E_RNA) where: Base-Base interactions energy: -69.182 where: short stacking energy: -43.072 Base-Backbone interact. energy: -1.169 local terms energy: -69.284328 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: 0.080 tors. eta vs tors. theta energy: -1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -502.924410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.924410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.924410 (E_RNA) where: Base-Base interactions energy: -342.175 where: short stacking energy: -143.635 Base-Backbone interact. energy: -0.545 local terms energy: -160.204002 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -33.809 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -39.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -499.433684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.433684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.433684 (E_RNA) where: Base-Base interactions energy: -344.532 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.933 local terms energy: -153.968448 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -47.744 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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -483.230545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.230545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.230545 (E_RNA) where: Base-Base interactions energy: -324.973 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.777 local terms energy: -157.480070 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -447.456471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.456471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.456471 (E_RNA) where: Base-Base interactions energy: -298.677 where: short stacking energy: -126.250 Base-Backbone interact. energy: -0.003 local terms energy: -148.775720 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -441.185129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.185129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.185129 (E_RNA) where: Base-Base interactions energy: -296.182 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.064 local terms energy: -144.938757 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -36.186 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: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -421.148061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.148061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.148061 (E_RNA) where: Base-Base interactions energy: -279.907 where: short stacking energy: -131.204 Base-Backbone interact. energy: 1.077 local terms energy: -142.317606 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -311.452368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.452368 (E_RNA) where: Base-Base interactions energy: -196.213 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.014 local terms energy: -115.225897 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -339.063758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.063758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.063758 (E_RNA) where: Base-Base interactions energy: -219.176 where: short stacking energy: -101.467 Base-Backbone interact. energy: 0.038 local terms energy: -119.924817 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -27.367 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: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -162.237584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.237584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.237584 (E_RNA) where: Base-Base interactions energy: -51.610 where: short stacking energy: -49.100 Base-Backbone interact. energy: -0.334 local terms energy: -110.293327 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -10.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -134.238900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.238900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.238900 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -34.026 Base-Backbone interact. energy: -0.962 local terms energy: -87.401398 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: 7.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -507.855917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.855917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.855917 (E_RNA) where: Base-Base interactions energy: -341.750 where: short stacking energy: -148.506 Base-Backbone interact. energy: -1.103 local terms energy: -165.002554 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -486.228074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.228074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.228074 (E_RNA) where: Base-Base interactions energy: -330.810 where: short stacking energy: -141.449 Base-Backbone interact. energy: 0.474 local terms energy: -155.892809 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -469.767871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.767871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.767871 (E_RNA) where: Base-Base interactions energy: -318.094 where: short stacking energy: -140.423 Base-Backbone interact. energy: -0.018 local terms energy: -151.655894 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -443.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.765438 (E_RNA) where: Base-Base interactions energy: -294.732 where: short stacking energy: -125.643 Base-Backbone interact. energy: -1.179 local terms energy: -147.854997 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -455.188968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.188968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.188968 (E_RNA) where: Base-Base interactions energy: -297.631 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.021 local terms energy: -157.536707 where: bonds (distance) C4'-P energy: -31.425 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -400.874117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.874117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.874117 (E_RNA) where: Base-Base interactions energy: -267.957 where: short stacking energy: -117.365 Base-Backbone interact. energy: -0.119 local terms energy: -132.798018 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -34.289 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: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -334.389207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.389207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.389207 (E_RNA) where: Base-Base interactions energy: -210.707 where: short stacking energy: -99.024 Base-Backbone interact. energy: -0.768 local terms energy: -122.914882 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -307.790453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.790453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.790453 (E_RNA) where: Base-Base interactions energy: -202.844 where: short stacking energy: -90.418 Base-Backbone interact. energy: 1.981 local terms energy: -106.927759 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -16.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -155.014709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.014709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.014709 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -56.807 Base-Backbone interact. energy: 0.410 local terms energy: -98.531340 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -134.970328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.970328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.970328 (E_RNA) where: Base-Base interactions energy: -56.952 where: short stacking energy: -46.088 Base-Backbone interact. energy: -0.544 local terms energy: -77.474221 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -1.083 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -520.134818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.134818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.134818 (E_RNA) where: Base-Base interactions energy: -351.504 where: short stacking energy: -152.913 Base-Backbone interact. energy: -1.217 local terms energy: -167.413656 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -496.727146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.727146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727146 (E_RNA) where: Base-Base interactions energy: -336.630 where: short stacking energy: -138.447 Base-Backbone interact. energy: 0.239 local terms energy: -160.336029 where: bonds (distance) C4'-P energy: -34.559 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.294 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -471.254483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.254483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.254483 (E_RNA) where: Base-Base interactions energy: -321.316 where: short stacking energy: -141.039 Base-Backbone interact. energy: -0.579 local terms energy: -149.359127 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -42.621 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: 437 Temperature: 1.050000 Total energy: -456.378688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.378688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378688 (E_RNA) where: Base-Base interactions energy: -316.841 where: short stacking energy: -141.980 Base-Backbone interact. energy: -0.156 local terms energy: -139.381075 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -36.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -429.705793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.705793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.705793 (E_RNA) where: Base-Base interactions energy: -301.497 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.893 local terms energy: -127.316322 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -400.059769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.059769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.059769 (E_RNA) where: Base-Base interactions energy: -262.244 where: short stacking energy: -123.735 Base-Backbone interact. energy: -0.359 local terms energy: -137.457074 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -364.644422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.644422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.644422 (E_RNA) where: Base-Base interactions energy: -235.057 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.289 local terms energy: -129.297967 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -23.308 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: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -290.715865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.715865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.715865 (E_RNA) where: Base-Base interactions energy: -176.559 where: short stacking energy: -86.682 Base-Backbone interact. energy: -0.715 local terms energy: -113.441436 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -14.121 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -151.808633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.808633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.808633 (E_RNA) where: Base-Base interactions energy: -51.043 where: short stacking energy: -30.945 Base-Backbone interact. energy: -0.523 local terms energy: -100.242150 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: 2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -135.660859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.660859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.660859 (E_RNA) where: Base-Base interactions energy: -66.438 where: short stacking energy: -46.215 Base-Backbone interact. energy: 0.878 local terms energy: -70.100144 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -5.901 tors. eta vs tors. theta energy: 0.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -509.000125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.000125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.000125 (E_RNA) where: Base-Base interactions energy: -345.765 where: short stacking energy: -155.409 Base-Backbone interact. energy: -0.150 local terms energy: -163.085283 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -35.104 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -505.497621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.497621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.497621 (E_RNA) where: Base-Base interactions energy: -351.072 where: short stacking energy: -158.761 Base-Backbone interact. energy: -0.103 local terms energy: -154.322925 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -43.293 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -461.566000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.566000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.566000 (E_RNA) where: Base-Base interactions energy: -296.273 where: short stacking energy: -125.953 Base-Backbone interact. energy: 0.220 local terms energy: -165.513375 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -29.575 tors. eta vs tors. theta energy: -40.000 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: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -451.296042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.296042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.296042 (E_RNA) where: Base-Base interactions energy: -307.148 where: short stacking energy: -126.141 Base-Backbone interact. energy: -0.157 local terms energy: -143.991437 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -408.325361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.325361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.325361 (E_RNA) where: Base-Base interactions energy: -269.410 where: short stacking energy: -122.744 Base-Backbone interact. energy: -0.087 local terms energy: -138.828417 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -418.741841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.741841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.741841 (E_RNA) where: Base-Base interactions energy: -286.193 where: short stacking energy: -125.736 Base-Backbone interact. energy: 0.531 local terms energy: -133.079959 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -34.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -372.843768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.843768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.843768 (E_RNA) where: Base-Base interactions energy: -238.964 where: short stacking energy: -106.071 Base-Backbone interact. energy: -0.170 local terms energy: -133.709574 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -36.831 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: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -313.276630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.276630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.276630 (E_RNA) where: Base-Base interactions energy: -189.724 where: short stacking energy: -93.831 Base-Backbone interact. energy: -0.019 local terms energy: -123.533438 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.262 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: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -153.766958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.766958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.766958 (E_RNA) where: Base-Base interactions energy: -62.092 where: short stacking energy: -46.598 Base-Backbone interact. energy: -0.903 local terms energy: -90.772199 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: 2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -140.421262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.421262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.421262 (E_RNA) where: Base-Base interactions energy: -58.118 where: short stacking energy: -43.256 Base-Backbone interact. energy: 0.158 local terms energy: -82.461532 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -5.772 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: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -503.133449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.133449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133449 (E_RNA) where: Base-Base interactions energy: -346.765 where: short stacking energy: -160.074 Base-Backbone interact. energy: -0.206 local terms energy: -156.162977 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -34.245 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -515.785940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.785940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.785940 (E_RNA) where: Base-Base interactions energy: -357.662 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.423 local terms energy: -157.701008 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -473.841489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.841489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.841489 (E_RNA) where: Base-Base interactions energy: -327.417 where: short stacking energy: -138.124 Base-Backbone interact. energy: -0.951 local terms energy: -145.472929 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -40.361 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -451.639659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.639659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.639659 (E_RNA) where: Base-Base interactions energy: -300.479 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.414 local terms energy: -150.746462 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -409.697345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.697345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.697345 (E_RNA) where: Base-Base interactions energy: -275.135 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.113 local terms energy: -134.448705 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -435.714747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.714747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.714747 (E_RNA) where: Base-Base interactions energy: -297.151 where: short stacking energy: -133.961 Base-Backbone interact. energy: -0.232 local terms energy: -138.331084 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -356.147166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.147166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.147166 (E_RNA) where: Base-Base interactions energy: -229.793 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.151 local terms energy: -126.203318 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -322.102408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.102408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.102408 (E_RNA) where: Base-Base interactions energy: -207.690 where: short stacking energy: -93.841 Base-Backbone interact. energy: -0.507 local terms energy: -113.905711 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -146.996960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.996960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.996960 (E_RNA) where: Base-Base interactions energy: -70.729 where: short stacking energy: -37.078 Base-Backbone interact. energy: 0.528 local terms energy: -76.795129 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -21.010 flat angles P-C4'-P energy: -12.401 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: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -175.927115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.927115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.927115 (E_RNA) where: Base-Base interactions energy: -82.843 where: short stacking energy: -55.012 Base-Backbone interact. energy: -1.916 local terms energy: -91.168419 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -32.486 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -7.730 tors. eta vs tors. theta energy: -5.686 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: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -522.401006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.401006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.401006 (E_RNA) where: Base-Base interactions energy: -360.747 where: short stacking energy: -160.643 Base-Backbone interact. energy: 0.162 local terms energy: -161.815906 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -479.591034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.591034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.591034 (E_RNA) where: Base-Base interactions energy: -330.577 where: short stacking energy: -138.535 Base-Backbone interact. energy: -0.975 local terms energy: -148.039384 where: bonds (distance) C4'-P energy: -32.510 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -454.208895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.208895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.208895 (E_RNA) where: Base-Base interactions energy: -299.792 where: short stacking energy: -136.396 Base-Backbone interact. energy: -0.253 local terms energy: -154.164034 where: bonds (distance) C4'-P energy: -30.473 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -456.073495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.073495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.073495 (E_RNA) where: Base-Base interactions energy: -307.735 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.353 local terms energy: -147.985909 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -41.574 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: 440 Temperature: 1.100000 Total energy: -437.061974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.061974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.061974 (E_RNA) where: Base-Base interactions energy: -291.582 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.908 local terms energy: -144.571610 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -36.800 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: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -398.456756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.456756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.456756 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -118.600 Base-Backbone interact. energy: -1.029 local terms energy: -141.130347 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -33.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -351.354330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.354330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.354330 (E_RNA) where: Base-Base interactions energy: -227.593 where: short stacking energy: -92.338 Base-Backbone interact. energy: 0.443 local terms energy: -124.204632 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -332.203977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.203977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.203977 (E_RNA) where: Base-Base interactions energy: -203.803 where: short stacking energy: -95.148 Base-Backbone interact. energy: -0.986 local terms energy: -127.414928 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -148.999677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.999677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.999677 (E_RNA) where: Base-Base interactions energy: -56.208 where: short stacking energy: -41.443 Base-Backbone interact. energy: -0.245 local terms energy: -92.546411 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -4.371 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: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -139.078854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.078854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.078854 (E_RNA) where: Base-Base interactions energy: -52.173 where: short stacking energy: -47.702 Base-Backbone interact. energy: -0.342 local terms energy: -86.563617 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: 0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -524.989979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.989979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.989979 (E_RNA) where: Base-Base interactions energy: -358.287 where: short stacking energy: -151.057 Base-Backbone interact. energy: 0.003 local terms energy: -166.706285 where: bonds (distance) C4'-P energy: -32.625 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.374 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: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -493.496415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.496415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.496415 (E_RNA) where: Base-Base interactions energy: -335.581 where: short stacking energy: -152.879 Base-Backbone interact. energy: -0.081 local terms energy: -157.834531 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -44.668 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: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -472.341286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.341286 (E_RNA) where: Base-Base interactions energy: -321.004 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.123 local terms energy: -151.214736 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -26.686 tors. eta vs tors. theta energy: -42.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -451.446159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.446159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.446159 (E_RNA) where: Base-Base interactions energy: -295.595 where: short stacking energy: -117.959 Base-Backbone interact. energy: -0.321 local terms energy: -155.530493 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -452.500664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.500664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.500664 (E_RNA) where: Base-Base interactions energy: -303.273 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.169 local terms energy: -149.059048 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -41.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -390.205024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.205024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.205024 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -114.527 Base-Backbone interact. energy: -0.000 local terms energy: -129.756726 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -33.028 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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -316.175043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.175043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.175043 (E_RNA) where: Base-Base interactions energy: -184.182 where: short stacking energy: -87.350 Base-Backbone interact. energy: -0.497 local terms energy: -131.496551 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -354.049540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.049540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.049540 (E_RNA) where: Base-Base interactions energy: -219.900 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.193 local terms energy: -133.955976 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -150.109401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.109401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.109401 (E_RNA) where: Base-Base interactions energy: -62.823 where: short stacking energy: -52.468 Base-Backbone interact. energy: -0.296 local terms energy: -86.990420 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -3.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -158.674640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.674640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.674640 (E_RNA) where: Base-Base interactions energy: -66.960 where: short stacking energy: -60.407 Base-Backbone interact. energy: -0.252 local terms energy: -91.461827 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -11.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -524.437357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.437357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.437357 (E_RNA) where: Base-Base interactions energy: -359.236 where: short stacking energy: -156.603 Base-Backbone interact. energy: -0.425 local terms energy: -164.776326 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -25.529 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -493.103483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.103483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.103483 (E_RNA) where: Base-Base interactions energy: -334.078 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.694 local terms energy: -158.331062 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -45.003 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: 442 Temperature: 1.000000 Total energy: -459.048251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.048251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.048251 (E_RNA) where: Base-Base interactions energy: -306.350 where: short stacking energy: -146.016 Base-Backbone interact. energy: -1.268 local terms energy: -151.430172 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -460.809245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.809245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.809245 (E_RNA) where: Base-Base interactions energy: -307.033 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.386 local terms energy: -153.390171 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -451.868112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.868112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.868112 (E_RNA) where: Base-Base interactions energy: -309.895 where: short stacking energy: -129.970 Base-Backbone interact. energy: -0.615 local terms energy: -141.358215 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -391.214146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.214146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.214146 (E_RNA) where: Base-Base interactions energy: -259.502 where: short stacking energy: -113.981 Base-Backbone interact. energy: -0.301 local terms energy: -131.411076 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -20.656 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -339.225776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.225776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.225776 (E_RNA) where: Base-Base interactions energy: -212.106 where: short stacking energy: -99.267 Base-Backbone interact. energy: -0.433 local terms energy: -126.687463 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -327.511238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.511238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.511238 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.191 local terms energy: -108.026316 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -17.031 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -135.820553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.820553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.820553 (E_RNA) where: Base-Base interactions energy: -39.828 where: short stacking energy: -38.838 Base-Backbone interact. energy: -1.018 local terms energy: -94.973702 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: 3.668 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: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -158.102980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.102980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.102980 (E_RNA) where: Base-Base interactions energy: -59.677 where: short stacking energy: -41.174 Base-Backbone interact. energy: -0.732 local terms energy: -97.694377 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -524.788164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.788164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.788164 (E_RNA) where: Base-Base interactions energy: -349.999 where: short stacking energy: -155.686 Base-Backbone interact. energy: -0.137 local terms energy: -174.652763 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -500.888006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.888006 (E_RNA) where: Base-Base interactions energy: -338.217 where: short stacking energy: -154.140 Base-Backbone interact. energy: -0.050 local terms energy: -162.620718 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -50.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -461.027917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.027917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.027917 (E_RNA) where: Base-Base interactions energy: -300.530 where: short stacking energy: -137.266 Base-Backbone interact. energy: -0.214 local terms energy: -160.284612 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -452.589312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.589312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.589312 (E_RNA) where: Base-Base interactions energy: -312.521 where: short stacking energy: -143.993 Base-Backbone interact. energy: 0.060 local terms energy: -140.128841 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -47.454 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -455.731495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.731495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.731495 (E_RNA) where: Base-Base interactions energy: -306.640 where: short stacking energy: -129.514 Base-Backbone interact. energy: -0.192 local terms energy: -148.899705 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -43.728 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: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -414.157132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.157132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.157132 (E_RNA) where: Base-Base interactions energy: -274.095 where: short stacking energy: -128.247 Base-Backbone interact. energy: -0.031 local terms energy: -140.031383 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -37.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -302.937469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.937469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.937469 (E_RNA) where: Base-Base interactions energy: -186.213 where: short stacking energy: -82.786 Base-Backbone interact. energy: 0.975 local terms energy: -117.698970 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.384 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: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -344.454821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.454821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.454821 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.466 local terms energy: -117.514078 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -141.737393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.737393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.737393 (E_RNA) where: Base-Base interactions energy: -37.578 where: short stacking energy: -27.465 Base-Backbone interact. energy: -0.301 local terms energy: -103.857961 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -4.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -131.918324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.918324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.918324 (E_RNA) where: Base-Base interactions energy: -41.491 where: short stacking energy: -37.757 Base-Backbone interact. energy: 0.114 local terms energy: -90.541141 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -499.373884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.373884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.373884 (E_RNA) where: Base-Base interactions energy: -330.627 where: short stacking energy: -141.101 Base-Backbone interact. energy: -0.062 local terms energy: -168.685214 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -45.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -506.829125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.829125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.829125 (E_RNA) where: Base-Base interactions energy: -346.330 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.123 local terms energy: -160.376262 where: bonds (distance) C4'-P energy: -32.938 bonds (distance) P-C4' energy: -30.247 flat angles C4'-P-C4' energy: -34.391 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -467.299247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.299247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.299247 (E_RNA) where: Base-Base interactions energy: -329.031 where: short stacking energy: -148.388 Base-Backbone interact. energy: 0.375 local terms energy: -138.643291 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -40.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -441.406909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406909 (E_RNA) where: Base-Base interactions energy: -296.277 where: short stacking energy: -126.973 Base-Backbone interact. energy: -2.003 local terms energy: -143.127121 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -40.675 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: 9 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -451.459323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.459323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.459323 (E_RNA) where: Base-Base interactions energy: -313.576 where: short stacking energy: -133.533 Base-Backbone interact. energy: 1.324 local terms energy: -139.206691 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -41.572 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: 1 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -408.237804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.237804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.237804 (E_RNA) where: Base-Base interactions energy: -275.331 where: short stacking energy: -120.949 Base-Backbone interact. energy: -0.224 local terms energy: -132.682618 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -353.602271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.602271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.602271 (E_RNA) where: Base-Base interactions energy: -220.010 where: short stacking energy: -103.518 Base-Backbone interact. energy: 0.677 local terms energy: -134.269834 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -28.750 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: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -320.709033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.709033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.709033 (E_RNA) where: Base-Base interactions energy: -199.955 where: short stacking energy: -92.419 Base-Backbone interact. energy: 1.204 local terms energy: -121.957731 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -16.603 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -153.758615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.758615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.758615 (E_RNA) where: Base-Base interactions energy: -46.219 where: short stacking energy: -45.452 Base-Backbone interact. energy: 2.981 local terms energy: -110.520230 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -142.091073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.091073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.091073 (E_RNA) where: Base-Base interactions energy: -49.207 where: short stacking energy: -49.207 Base-Backbone interact. energy: 1.144 local terms energy: -94.027169 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -17.560 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: 1, replica: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -498.587986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.587986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.587986 (E_RNA) where: Base-Base interactions energy: -327.831 where: short stacking energy: -146.107 Base-Backbone interact. energy: -1.335 local terms energy: -169.422179 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -33.909 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -45.541 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: 2, replica: 5 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -513.928754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.928754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.928754 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -154.206 Base-Backbone interact. energy: -0.242 local terms energy: -168.282224 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -458.839446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.839446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.839446 (E_RNA) where: Base-Base interactions energy: -302.571 where: short stacking energy: -134.007 Base-Backbone interact. energy: -0.471 local terms energy: -155.798025 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -39.290 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: 445 Temperature: 1.050000 Total energy: -463.763057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.763057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.763057 (E_RNA) where: Base-Base interactions energy: -316.505 where: short stacking energy: -129.180 Base-Backbone interact. energy: -0.498 local terms energy: -146.759571 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -39.699 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -440.242577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.242577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.242577 (E_RNA) where: Base-Base interactions energy: -292.491 where: short stacking energy: -125.263 Base-Backbone interact. energy: -0.102 local terms energy: -147.649871 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -38.857 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: 445 Temperature: 1.150000 Total energy: -422.478960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.478960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.478960 (E_RNA) where: Base-Base interactions energy: -303.340 where: short stacking energy: -126.341 Base-Backbone interact. energy: 1.483 local terms energy: -120.622214 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -13.065 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -343.193709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.193709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.193709 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -93.324 Base-Backbone interact. energy: -0.777 local terms energy: -119.844889 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -13.763 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -356.206888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.206888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.206888 (E_RNA) where: Base-Base interactions energy: -244.604 where: short stacking energy: -98.947 Base-Backbone interact. energy: -0.423 local terms energy: -111.179705 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -135.473398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.473398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.473398 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.748 local terms energy: -90.998291 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -9.594 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -135.652530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.652530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.652530 (E_RNA) where: Base-Base interactions energy: -48.740 where: short stacking energy: -48.740 Base-Backbone interact. energy: -0.257 local terms energy: -86.655338 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: 0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -521.225761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.225761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.225761 (E_RNA) where: Base-Base interactions energy: -352.829 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.242 local terms energy: -168.154837 where: bonds (distance) C4'-P energy: -34.360 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -497.258052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.258052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.258052 (E_RNA) where: Base-Base interactions energy: -339.985 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.265 local terms energy: -157.007869 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -45.426 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -496.652511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.652511 (E_RNA) where: Base-Base interactions energy: -345.404 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.390 local terms energy: -150.857769 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -42.770 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -468.058268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.058268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.058268 (E_RNA) where: Base-Base interactions energy: -313.121 where: short stacking energy: -142.495 Base-Backbone interact. energy: -0.387 local terms energy: -154.550325 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -454.078315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.078315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.078315 (E_RNA) where: Base-Base interactions energy: -308.082 where: short stacking energy: -125.353 Base-Backbone interact. energy: -0.196 local terms energy: -145.800657 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -39.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -427.049546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.049546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.049546 (E_RNA) where: Base-Base interactions energy: -295.831 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.056 local terms energy: -131.162629 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -42.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -379.804316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.804316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.804316 (E_RNA) where: Base-Base interactions energy: -265.951 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.658 local terms energy: -113.195555 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -309.433965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.433965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.433965 (E_RNA) where: Base-Base interactions energy: -182.968 where: short stacking energy: -89.181 Base-Backbone interact. energy: -0.729 local terms energy: -125.737035 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -145.430079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.430079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.430079 (E_RNA) where: Base-Base interactions energy: -52.463 where: short stacking energy: -40.327 Base-Backbone interact. energy: -0.420 local terms energy: -92.547611 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -153.871918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.871918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.871918 (E_RNA) where: Base-Base interactions energy: -65.457 where: short stacking energy: -22.762 Base-Backbone interact. energy: -0.526 local terms energy: -87.889078 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: 7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -526.539366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.539366 (E_RNA) where: Base-Base interactions energy: -350.316 where: short stacking energy: -147.751 Base-Backbone interact. energy: 0.539 local terms energy: -176.761731 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -36.483 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -23.011 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -482.689980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.689980 (E_RNA) where: Base-Base interactions energy: -325.939 where: short stacking energy: -142.902 Base-Backbone interact. energy: 2.186 local terms energy: -158.937293 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -506.423066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.423066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.423066 (E_RNA) where: Base-Base interactions energy: -352.642 where: short stacking energy: -146.534 Base-Backbone interact. energy: -0.452 local terms energy: -153.329177 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -456.566195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.566195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.566195 (E_RNA) where: Base-Base interactions energy: -310.341 where: short stacking energy: -123.351 Base-Backbone interact. energy: 0.811 local terms energy: -147.036062 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -34.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -449.069308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.069308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.069308 (E_RNA) where: Base-Base interactions energy: -301.602 where: short stacking energy: -136.592 Base-Backbone interact. energy: -0.032 local terms energy: -147.435123 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -40.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -436.546582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.546582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.546582 (E_RNA) where: Base-Base interactions energy: -298.648 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.590 local terms energy: -137.309052 where: bonds (distance) C4'-P energy: -18.452 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -40.307 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -402.226470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.226470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.226470 (E_RNA) where: Base-Base interactions energy: -277.703 where: short stacking energy: -113.663 Base-Backbone interact. energy: -0.817 local terms energy: -123.706669 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -33.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -305.321572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.321572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.321572 (E_RNA) where: Base-Base interactions energy: -186.379 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.250 local terms energy: -118.692098 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -135.657661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.657661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.657661 (E_RNA) where: Base-Base interactions energy: -41.509 where: short stacking energy: -41.280 Base-Backbone interact. energy: -0.372 local terms energy: -93.777122 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: 0.777 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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -135.155927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.155927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.155927 (E_RNA) where: Base-Base interactions energy: -49.786 where: short stacking energy: -45.947 Base-Backbone interact. energy: -0.262 local terms energy: -85.108501 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -497.347943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.347943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.347943 (E_RNA) where: Base-Base interactions energy: -342.734 where: short stacking energy: -144.189 Base-Backbone interact. energy: -0.422 local terms energy: -154.191355 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -507.782537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.782537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.782537 (E_RNA) where: Base-Base interactions energy: -346.050 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.061 local terms energy: -161.671624 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -463.420497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.420497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.420497 (E_RNA) where: Base-Base interactions energy: -311.255 where: short stacking energy: -129.365 Base-Backbone interact. energy: -0.881 local terms energy: -151.284207 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -478.283121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.283121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.283121 (E_RNA) where: Base-Base interactions energy: -323.545 where: short stacking energy: -133.832 Base-Backbone interact. energy: -0.199 local terms energy: -154.539414 where: bonds (distance) C4'-P energy: -33.212 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -41.050 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -447.259187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.259187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.259187 (E_RNA) where: Base-Base interactions energy: -298.497 where: short stacking energy: -134.753 Base-Backbone interact. energy: -1.539 local terms energy: -147.223716 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -24.211 tors. eta vs tors. theta energy: -36.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -417.690547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.690547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.690547 (E_RNA) where: Base-Base interactions energy: -286.405 where: short stacking energy: -116.087 Base-Backbone interact. energy: -1.298 local terms energy: -129.987118 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -27.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -359.730875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.730875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.730875 (E_RNA) where: Base-Base interactions energy: -235.829 where: short stacking energy: -104.273 Base-Backbone interact. energy: -0.203 local terms energy: -123.698537 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -381.417085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.417085 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -101.923 Base-Backbone interact. energy: -0.639 local terms energy: -122.931391 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -143.494621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.494621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.494621 (E_RNA) where: Base-Base interactions energy: -48.802 where: short stacking energy: -29.172 Base-Backbone interact. energy: -0.675 local terms energy: -94.017025 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: 3.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -136.370378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.370378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.370378 (E_RNA) where: Base-Base interactions energy: -46.017 where: short stacking energy: -38.218 Base-Backbone interact. energy: -0.164 local terms energy: -90.189457 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -498.897734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.897734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.897734 (E_RNA) where: Base-Base interactions energy: -340.919 where: short stacking energy: -142.445 Base-Backbone interact. energy: -0.093 local terms energy: -157.885717 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -36.505 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -39.035 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: 5 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -503.548519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.548519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.548519 (E_RNA) where: Base-Base interactions energy: -336.135 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.177 local terms energy: -167.236207 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -37.238 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -446.269451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.269451 (E_RNA) where: Base-Base interactions energy: -301.633 where: short stacking energy: -122.540 Base-Backbone interact. energy: -1.012 local terms energy: -143.624366 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -478.225305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.225305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.225305 (E_RNA) where: Base-Base interactions energy: -323.762 where: short stacking energy: -151.213 Base-Backbone interact. energy: -0.233 local terms energy: -154.230864 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -430.684459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.684459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.684459 (E_RNA) where: Base-Base interactions energy: -290.982 where: short stacking energy: -116.034 Base-Backbone interact. energy: 1.000 local terms energy: -140.702895 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.659 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: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -433.732034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.732034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.732034 (E_RNA) where: Base-Base interactions energy: -292.261 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.425 local terms energy: -141.045787 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -359.057335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.057335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.057335 (E_RNA) where: Base-Base interactions energy: -237.978 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.048 local terms energy: -121.030647 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.189 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -385.280550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.280550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.280550 (E_RNA) where: Base-Base interactions energy: -265.204 where: short stacking energy: -110.945 Base-Backbone interact. energy: -0.211 local terms energy: -119.865336 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -22.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -146.766070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.766070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.766070 (E_RNA) where: Base-Base interactions energy: -49.010 where: short stacking energy: -40.352 Base-Backbone interact. energy: -2.243 local terms energy: -95.514001 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -21.238 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -131.887003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.887003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.887003 (E_RNA) where: Base-Base interactions energy: -53.254 where: short stacking energy: -47.197 Base-Backbone interact. energy: -0.172 local terms energy: -78.461745 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -14.228 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: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -520.155921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.155921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.155921 (E_RNA) where: Base-Base interactions energy: -343.849 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.096 local terms energy: -176.211021 where: bonds (distance) C4'-P energy: -32.850 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.135 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -485.436737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.436737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.436737 (E_RNA) where: Base-Base interactions energy: -336.734 where: short stacking energy: -136.763 Base-Backbone interact. energy: -0.574 local terms energy: -148.129070 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -40.517 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -480.679633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.679633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.679633 (E_RNA) where: Base-Base interactions energy: -316.517 where: short stacking energy: -139.099 Base-Backbone interact. energy: 1.094 local terms energy: -165.257226 where: bonds (distance) C4'-P energy: -32.272 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -44.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -445.819003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.819003 (E_RNA) where: Base-Base interactions energy: -300.649 where: short stacking energy: -128.407 Base-Backbone interact. energy: -0.116 local terms energy: -145.053491 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -38.753 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: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -431.024533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.024533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.024533 (E_RNA) where: Base-Base interactions energy: -283.628 where: short stacking energy: -115.818 Base-Backbone interact. energy: -0.021 local terms energy: -147.375642 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -35.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -425.856102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.856102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.856102 (E_RNA) where: Base-Base interactions energy: -284.384 where: short stacking energy: -122.153 Base-Backbone interact. energy: 0.563 local terms energy: -142.035419 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.166 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -363.047969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.047969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.047969 (E_RNA) where: Base-Base interactions energy: -247.999 where: short stacking energy: -100.749 Base-Backbone interact. energy: -0.161 local terms energy: -114.887779 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -13.785 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -350.549389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.549389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.549389 (E_RNA) where: Base-Base interactions energy: -235.361 where: short stacking energy: -104.373 Base-Backbone interact. energy: -1.064 local terms energy: -114.124265 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -21.434 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: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -160.221753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.221753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.221753 (E_RNA) where: Base-Base interactions energy: -65.246 where: short stacking energy: -53.411 Base-Backbone interact. energy: -0.519 local terms energy: -94.456444 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -142.463318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.463318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.463318 (E_RNA) where: Base-Base interactions energy: -46.807 where: short stacking energy: -44.242 Base-Backbone interact. energy: 0.743 local terms energy: -96.399656 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: 0.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -517.233783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.233783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.233783 (E_RNA) where: Base-Base interactions energy: -347.765 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.053 local terms energy: -169.416131 where: bonds (distance) C4'-P energy: -32.798 bonds (distance) P-C4' energy: -33.956 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -491.195657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.195657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.195657 (E_RNA) where: Base-Base interactions energy: -333.482 where: short stacking energy: -134.778 Base-Backbone interact. energy: 0.077 local terms energy: -157.791417 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -487.870906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.870906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.870906 (E_RNA) where: Base-Base interactions energy: -329.628 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.177 local terms energy: -158.065664 where: bonds (distance) C4'-P energy: -33.615 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -42.593 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: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -439.895332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.895332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.895332 (E_RNA) where: Base-Base interactions energy: -290.711 where: short stacking energy: -117.191 Base-Backbone interact. energy: -1.103 local terms energy: -148.081725 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -421.566144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.566144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.566144 (E_RNA) where: Base-Base interactions energy: -277.930 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.140 local terms energy: -143.496108 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -29.994 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -439.490378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.490378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.490378 (E_RNA) where: Base-Base interactions energy: -287.504 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.374 local terms energy: -151.611785 where: bonds (distance) C4'-P energy: -32.908 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -36.362 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: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -360.233311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.233311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.233311 (E_RNA) where: Base-Base interactions energy: -219.906 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.563 local terms energy: -139.764006 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -20.854 tors. eta vs tors. theta energy: -29.607 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -300.350221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.350221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.350221 (E_RNA) where: Base-Base interactions energy: -194.744 where: short stacking energy: -72.980 Base-Backbone interact. energy: -1.030 local terms energy: -104.576663 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -23.591 tors. eta vs tors. theta energy: -7.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -144.445880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.445880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.445880 (E_RNA) where: Base-Base interactions energy: -52.633 where: short stacking energy: -49.870 Base-Backbone interact. energy: -1.002 local terms energy: -90.811769 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -136.357674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.357674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.357674 (E_RNA) where: Base-Base interactions energy: -48.800 where: short stacking energy: -45.621 Base-Backbone interact. energy: -0.392 local terms energy: -87.165630 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -4.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -508.995266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.995266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.995266 (E_RNA) where: Base-Base interactions energy: -343.888 where: short stacking energy: -151.318 Base-Backbone interact. energy: 0.852 local terms energy: -165.959541 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -44.940 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: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -482.262897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.262897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.262897 (E_RNA) where: Base-Base interactions energy: -329.795 where: short stacking energy: -132.000 Base-Backbone interact. energy: -0.635 local terms energy: -151.832711 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -479.620019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.620019 (E_RNA) where: Base-Base interactions energy: -329.333 where: short stacking energy: -150.178 Base-Backbone interact. energy: 0.810 local terms energy: -151.097431 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -32.895 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -43.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -455.820619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.820619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.820619 (E_RNA) where: Base-Base interactions energy: -312.074 where: short stacking energy: -137.311 Base-Backbone interact. energy: -0.655 local terms energy: -143.091563 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -40.758 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: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -434.069483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.069483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.069483 (E_RNA) where: Base-Base interactions energy: -299.608 where: short stacking energy: -133.204 Base-Backbone interact. energy: 0.807 local terms energy: -135.268160 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -440.731908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.731908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.731908 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -122.095 Base-Backbone interact. energy: -0.453 local terms energy: -133.086624 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -36.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -321.969644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.969644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.969644 (E_RNA) where: Base-Base interactions energy: -197.527 where: short stacking energy: -93.739 Base-Backbone interact. energy: -0.442 local terms energy: -124.001020 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -363.629508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.629508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.629508 (E_RNA) where: Base-Base interactions energy: -234.320 where: short stacking energy: -95.910 Base-Backbone interact. energy: -0.192 local terms energy: -129.117305 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -157.651558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.651558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.651558 (E_RNA) where: Base-Base interactions energy: -59.627 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.081 local terms energy: -97.943350 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -130.153699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.153699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.153699 (E_RNA) where: Base-Base interactions energy: -45.489 where: short stacking energy: -43.371 Base-Backbone interact. energy: 0.838 local terms energy: -85.502890 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -509.624353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.624353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.624353 (E_RNA) where: Base-Base interactions energy: -345.723 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.449 local terms energy: -163.452856 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -37.869 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -45.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -494.479553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.479553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.479553 (E_RNA) where: Base-Base interactions energy: -331.731 where: short stacking energy: -143.676 Base-Backbone interact. energy: -0.007 local terms energy: -162.741462 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -46.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -472.366207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.366207 (E_RNA) where: Base-Base interactions energy: -317.788 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.172 local terms energy: -154.406118 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -42.346 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: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -451.679244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.679244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.679244 (E_RNA) where: Base-Base interactions energy: -303.667 where: short stacking energy: -128.167 Base-Backbone interact. energy: -0.418 local terms energy: -147.594766 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -35.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -423.930181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.930181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.930181 (E_RNA) where: Base-Base interactions energy: -281.336 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.244 local terms energy: -142.350453 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -419.322812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.322812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.322812 (E_RNA) where: Base-Base interactions energy: -275.453 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.164 local terms energy: -143.705161 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -37.253 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -328.188447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.188447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.188447 (E_RNA) where: Base-Base interactions energy: -209.940 where: short stacking energy: -98.690 Base-Backbone interact. energy: -0.805 local terms energy: -117.444161 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -21.470 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: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -356.501117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.501117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.501117 (E_RNA) where: Base-Base interactions energy: -226.324 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.431 local terms energy: -129.745726 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -141.511992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.511992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.511992 (E_RNA) where: Base-Base interactions energy: -49.632 where: short stacking energy: -46.089 Base-Backbone interact. energy: -0.576 local terms energy: -91.304559 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -146.874397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.874397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.874397 (E_RNA) where: Base-Base interactions energy: -59.129 where: short stacking energy: -57.413 Base-Backbone interact. energy: 0.586 local terms energy: -88.331068 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -6.533 tors. eta vs tors. theta energy: -8.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -502.169281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.169281 (E_RNA) where: Base-Base interactions energy: -326.756 where: short stacking energy: -149.311 Base-Backbone interact. energy: -0.874 local terms energy: -174.539735 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -36.948 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -45.496 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: 5 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -520.510339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.510339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.510339 (E_RNA) where: Base-Base interactions energy: -348.140 where: short stacking energy: -157.857 Base-Backbone interact. energy: -0.117 local terms energy: -172.253467 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -484.624798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.624798 (E_RNA) where: Base-Base interactions energy: -329.038 where: short stacking energy: -143.244 Base-Backbone interact. energy: -0.822 local terms energy: -154.765072 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -46.223 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: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -443.677800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.677800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.677800 (E_RNA) where: Base-Base interactions energy: -296.928 where: short stacking energy: -135.067 Base-Backbone interact. energy: 0.091 local terms energy: -146.840902 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -40.034 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: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -433.143122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.143122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.143122 (E_RNA) where: Base-Base interactions energy: -289.205 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.113 local terms energy: -143.825576 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -36.072 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: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -395.196948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.196948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.196948 (E_RNA) where: Base-Base interactions energy: -264.632 where: short stacking energy: -118.656 Base-Backbone interact. energy: -0.750 local terms energy: -129.815044 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -333.761582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.761582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.761582 (E_RNA) where: Base-Base interactions energy: -212.306 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.689 local terms energy: -120.766472 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -349.782781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.782781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.782781 (E_RNA) where: Base-Base interactions energy: -222.979 where: short stacking energy: -106.340 Base-Backbone interact. energy: -0.403 local terms energy: -126.400369 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -158.103907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.103907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.103907 (E_RNA) where: Base-Base interactions energy: -60.215 where: short stacking energy: -39.035 Base-Backbone interact. energy: -0.007 local terms energy: -97.882153 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: 6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -150.526449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.526449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.526449 (E_RNA) where: Base-Base interactions energy: -62.695 where: short stacking energy: -56.278 Base-Backbone interact. energy: -1.069 local terms energy: -86.763187 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -8.175 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: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -506.787573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.787573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.787573 (E_RNA) where: Base-Base interactions energy: -345.820 where: short stacking energy: -153.168 Base-Backbone interact. energy: -0.096 local terms energy: -160.872311 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -45.948 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: 5 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -503.613570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.613570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.613570 (E_RNA) where: Base-Base interactions energy: -350.068 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.071 local terms energy: -153.474476 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -470.623884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.623884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.623884 (E_RNA) where: Base-Base interactions energy: -318.814 where: short stacking energy: -139.365 Base-Backbone interact. energy: -0.554 local terms energy: -151.255262 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -45.027 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: 4, replica: 3 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -443.240429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.240429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.240429 (E_RNA) where: Base-Base interactions energy: -301.733 where: short stacking energy: -140.269 Base-Backbone interact. energy: -0.017 local terms energy: -141.490290 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -436.781901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.781901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.781901 (E_RNA) where: Base-Base interactions energy: -279.746 where: short stacking energy: -124.283 Base-Backbone interact. energy: -0.740 local terms energy: -156.295929 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -33.006 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -37.943 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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -411.974024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.974024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.974024 (E_RNA) where: Base-Base interactions energy: -271.568 where: short stacking energy: -111.135 Base-Backbone interact. energy: -0.095 local terms energy: -140.311363 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -19.946 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: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -375.886040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.886040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886040 (E_RNA) where: Base-Base interactions energy: -243.606 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.682 local terms energy: -131.598199 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -19.227 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: 8, replica: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -164.409489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.409489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.409489 (E_RNA) where: Base-Base interactions energy: -71.876 where: short stacking energy: -36.463 Base-Backbone interact. energy: -0.778 local terms energy: -91.755872 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: 6.533 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -318.895869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.895869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.895869 (E_RNA) where: Base-Base interactions energy: -210.628 where: short stacking energy: -94.668 Base-Backbone interact. energy: -0.150 local terms energy: -108.118492 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -22.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -144.356240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.356240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.356240 (E_RNA) where: Base-Base interactions energy: -53.210 where: short stacking energy: -43.725 Base-Backbone interact. energy: -0.129 local terms energy: -91.017098 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -490.196044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.196044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.196044 (E_RNA) where: Base-Base interactions energy: -331.447 where: short stacking energy: -149.280 Base-Backbone interact. energy: -0.293 local terms energy: -158.455717 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -496.674766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.674766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674766 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -140.486 Base-Backbone interact. energy: -1.287 local terms energy: -161.482731 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -45.746 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: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -473.544871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.544871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.544871 (E_RNA) where: Base-Base interactions energy: -328.544 where: short stacking energy: -136.512 Base-Backbone interact. energy: 1.930 local terms energy: -146.930971 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -39.702 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: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -446.569079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.569079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.569079 (E_RNA) where: Base-Base interactions energy: -300.082 where: short stacking energy: -123.430 Base-Backbone interact. energy: -1.010 local terms energy: -145.477049 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -40.136 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: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -441.391000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.391000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.391000 (E_RNA) where: Base-Base interactions energy: -301.392 where: short stacking energy: -134.649 Base-Backbone interact. energy: -1.121 local terms energy: -138.877513 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -33.789 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: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -415.623790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.623790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623790 (E_RNA) where: Base-Base interactions energy: -286.707 where: short stacking energy: -106.335 Base-Backbone interact. energy: -0.519 local terms energy: -128.397302 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -29.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -340.324913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.324913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.324913 (E_RNA) where: Base-Base interactions energy: -218.007 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.175 local terms energy: -122.142792 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -138.404410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.404410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.404410 (E_RNA) where: Base-Base interactions energy: -56.401 where: short stacking energy: -47.059 Base-Backbone interact. energy: -0.325 local terms energy: -81.679222 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -305.296016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.296016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.296016 (E_RNA) where: Base-Base interactions energy: -189.310 where: short stacking energy: -92.784 Base-Backbone interact. energy: -0.537 local terms energy: -115.448992 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -141.687772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.687772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.687772 (E_RNA) where: Base-Base interactions energy: -66.566 where: short stacking energy: -49.563 Base-Backbone interact. energy: -0.571 local terms energy: -74.550798 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -2.101 tors. eta vs tors. theta energy: -0.971 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: 457 Temperature: 0.900000 Total energy: -481.467240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.467240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.467240 (E_RNA) where: Base-Base interactions energy: -324.059 where: short stacking energy: -137.974 Base-Backbone interact. energy: -0.582 local terms energy: -156.826787 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -30.920 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -492.169471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.169471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.169471 (E_RNA) where: Base-Base interactions energy: -329.805 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.079 local terms energy: -162.285283 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -32.711 flat angles C4'-P-C4' energy: -36.423 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -38.765 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: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -493.645448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.645448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.645448 (E_RNA) where: Base-Base interactions energy: -339.962 where: short stacking energy: -153.750 Base-Backbone interact. energy: -0.314 local terms energy: -153.369184 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -49.619 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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -443.706986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.706986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.706986 (E_RNA) where: Base-Base interactions energy: -292.462 where: short stacking energy: -130.012 Base-Backbone interact. energy: -0.704 local terms energy: -150.541105 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -392.857801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.857801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.857801 (E_RNA) where: Base-Base interactions energy: -262.976 where: short stacking energy: -124.371 Base-Backbone interact. energy: -0.912 local terms energy: -128.969078 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -36.590 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: 457 Temperature: 1.150000 Total energy: -419.444959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.444959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.444959 (E_RNA) where: Base-Base interactions energy: -286.501 where: short stacking energy: -118.566 Base-Backbone interact. energy: -1.178 local terms energy: -131.766222 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -38.630 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -361.647218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.647218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.647218 (E_RNA) where: Base-Base interactions energy: -223.679 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.320 local terms energy: -137.647905 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -297.145443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.145443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.145443 (E_RNA) where: Base-Base interactions energy: -185.088 where: short stacking energy: -89.176 Base-Backbone interact. energy: -0.518 local terms energy: -111.539821 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -128.822825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.822825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.822825 (E_RNA) where: Base-Base interactions energy: -41.239 where: short stacking energy: -39.679 Base-Backbone interact. energy: -0.603 local terms energy: -86.981032 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -1.042 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -134.404622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.404622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.404622 (E_RNA) where: Base-Base interactions energy: -35.629 where: short stacking energy: -31.582 Base-Backbone interact. energy: 0.467 local terms energy: -99.242224 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -492.618783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.618783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.618783 (E_RNA) where: Base-Base interactions energy: -338.965 where: short stacking energy: -145.627 Base-Backbone interact. energy: -0.470 local terms energy: -153.183797 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -488.466044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.466044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.466044 (E_RNA) where: Base-Base interactions energy: -328.946 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.163 local terms energy: -159.356963 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -39.753 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: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -488.381646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.381646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381646 (E_RNA) where: Base-Base interactions energy: -328.141 where: short stacking energy: -145.784 Base-Backbone interact. energy: -0.725 local terms energy: -159.515601 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -42.723 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -452.411516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.411516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.411516 (E_RNA) where: Base-Base interactions energy: -304.790 where: short stacking energy: -132.518 Base-Backbone interact. energy: -0.096 local terms energy: -147.525799 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -419.686459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.686459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.686459 (E_RNA) where: Base-Base interactions energy: -281.224 where: short stacking energy: -118.123 Base-Backbone interact. energy: 0.530 local terms energy: -138.992396 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -405.580616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.580616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.580616 (E_RNA) where: Base-Base interactions energy: -281.128 where: short stacking energy: -124.413 Base-Backbone interact. energy: -1.063 local terms energy: -123.390263 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -31.866 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: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -354.953795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.953795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.953795 (E_RNA) where: Base-Base interactions energy: -241.987 where: short stacking energy: -99.772 Base-Backbone interact. energy: 0.305 local terms energy: -113.272156 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -17.533 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -299.946180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.946180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.946180 (E_RNA) where: Base-Base interactions energy: -181.140 where: short stacking energy: -83.182 Base-Backbone interact. energy: -0.332 local terms energy: -118.474070 where: bonds (distance) C4'-P energy: -25.102 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -17.312 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: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -143.893653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.893653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.893653 (E_RNA) where: Base-Base interactions energy: -45.224 where: short stacking energy: -32.629 Base-Backbone interact. energy: -0.683 local terms energy: -97.986975 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -131.641390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.641390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.641390 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -34.691 Base-Backbone interact. energy: -0.270 local terms energy: -84.231767 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -17.048 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -496.680588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.680588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.680588 (E_RNA) where: Base-Base interactions energy: -344.709 where: short stacking energy: -139.262 Base-Backbone interact. energy: -0.725 local terms energy: -151.245878 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -501.608108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.608108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.608108 (E_RNA) where: Base-Base interactions energy: -335.468 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.265 local terms energy: -165.874399 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -48.478 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -486.689347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.689347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.689347 (E_RNA) where: Base-Base interactions energy: -333.968 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.594 local terms energy: -152.127473 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -31.771 flat angles C4'-P-C4' energy: -36.900 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -450.971550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.971550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.971550 (E_RNA) where: Base-Base interactions energy: -293.246 where: short stacking energy: -131.843 Base-Backbone interact. energy: -0.512 local terms energy: -157.212982 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -38.871 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: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -416.819784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.819784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.819784 (E_RNA) where: Base-Base interactions energy: -276.731 where: short stacking energy: -124.096 Base-Backbone interact. energy: 0.182 local terms energy: -140.270058 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -33.853 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: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -425.964199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.964199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.964199 (E_RNA) where: Base-Base interactions energy: -275.036 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.254 local terms energy: -150.673508 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -328.861635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.861635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.861635 (E_RNA) where: Base-Base interactions energy: -195.438 where: short stacking energy: -96.254 Base-Backbone interact. energy: -0.344 local terms energy: -133.079839 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -24.811 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: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -301.617007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.617007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.617007 (E_RNA) where: Base-Base interactions energy: -188.273 where: short stacking energy: -83.466 Base-Backbone interact. energy: 3.424 local terms energy: -116.767089 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -21.000 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: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -150.294291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.294291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.294291 (E_RNA) where: Base-Base interactions energy: -60.479 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.755 local terms energy: -89.060296 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -129.638350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.638350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.638350 (E_RNA) where: Base-Base interactions energy: -36.592 where: short stacking energy: -31.320 Base-Backbone interact. energy: 2.223 local terms energy: -95.269165 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -521.594312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.594312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.594312 (E_RNA) where: Base-Base interactions energy: -348.641 where: short stacking energy: -155.237 Base-Backbone interact. energy: -0.023 local terms energy: -172.930406 where: bonds (distance) C4'-P energy: -33.723 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -471.776202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.776202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.776202 (E_RNA) where: Base-Base interactions energy: -309.020 where: short stacking energy: -128.274 Base-Backbone interact. energy: -0.188 local terms energy: -162.568177 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -35.831 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -484.271093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.271093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.271093 (E_RNA) where: Base-Base interactions energy: -321.710 where: short stacking energy: -132.694 Base-Backbone interact. energy: -0.939 local terms energy: -161.621641 where: bonds (distance) C4'-P energy: -28.128 bonds (distance) P-C4' energy: -32.185 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -40.474 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: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -453.663875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.663875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.663875 (E_RNA) where: Base-Base interactions energy: -313.009 where: short stacking energy: -126.919 Base-Backbone interact. energy: 0.059 local terms energy: -140.713872 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -444.935707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.935707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.935707 (E_RNA) where: Base-Base interactions energy: -311.800 where: short stacking energy: -127.908 Base-Backbone interact. energy: -0.532 local terms energy: -132.603569 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -22.157 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: 6, replica: 7 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -419.001599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.001599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.001599 (E_RNA) where: Base-Base interactions energy: -278.562 where: short stacking energy: -119.840 Base-Backbone interact. energy: 0.847 local terms energy: -141.286774 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -36.780 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: 460 Temperature: 1.200000 Total energy: -344.796178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.796178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.796178 (E_RNA) where: Base-Base interactions energy: -238.854 where: short stacking energy: -86.189 Base-Backbone interact. energy: 0.695 local terms energy: -106.636992 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -334.232834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.232834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.232834 (E_RNA) where: Base-Base interactions energy: -215.791 where: short stacking energy: -86.534 Base-Backbone interact. energy: -0.905 local terms energy: -117.536869 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -18.950 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: 460 Temperature: 1.300000 Total energy: -146.416315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.416315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.416315 (E_RNA) where: Base-Base interactions energy: -62.929 where: short stacking energy: -53.412 Base-Backbone interact. energy: -0.226 local terms energy: -83.261773 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -4.098 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -142.236085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.236085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.236085 (E_RNA) where: Base-Base interactions energy: -57.889 where: short stacking energy: -53.793 Base-Backbone interact. energy: -1.405 local terms energy: -82.941168 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -27.998 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -519.782020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.782020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.782020 (E_RNA) where: Base-Base interactions energy: -348.314 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.317 local terms energy: -171.151511 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -50.822 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: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -494.831960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.831960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.831960 (E_RNA) where: Base-Base interactions energy: -343.600 where: short stacking energy: -154.192 Base-Backbone interact. energy: -1.253 local terms energy: -149.979348 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -45.975 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: 9 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -463.960531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.960531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.960531 (E_RNA) where: Base-Base interactions energy: -308.122 where: short stacking energy: -130.608 Base-Backbone interact. energy: 4.093 local terms energy: -159.930658 where: bonds (distance) C4'-P energy: -34.347 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -39.000 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -448.010608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.010608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.010608 (E_RNA) where: Base-Base interactions energy: -295.944 where: short stacking energy: -132.260 Base-Backbone interact. energy: -0.979 local terms energy: -151.086899 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -427.437431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.437431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.437431 (E_RNA) where: Base-Base interactions energy: -286.828 where: short stacking energy: -134.354 Base-Backbone interact. energy: 0.571 local terms energy: -141.180433 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -406.119631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.119631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.119631 (E_RNA) where: Base-Base interactions energy: -273.930 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.456 local terms energy: -131.734084 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -28.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -341.689877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.689877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.689877 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -98.800 Base-Backbone interact. energy: -0.781 local terms energy: -115.116396 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -19.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -351.758097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.758097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.758097 (E_RNA) where: Base-Base interactions energy: -220.358 where: short stacking energy: -90.016 Base-Backbone interact. energy: -0.545 local terms energy: -130.854880 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -154.260546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.260546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.260546 (E_RNA) where: Base-Base interactions energy: -79.450 where: short stacking energy: -39.426 Base-Backbone interact. energy: -0.764 local terms energy: -74.046538 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -12.135 tors. eta vs tors. theta energy: -0.369 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: 461 Temperature: 1.350000 Total energy: -131.566063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.566063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.566063 (E_RNA) where: Base-Base interactions energy: -46.199 where: short stacking energy: -31.821 Base-Backbone interact. energy: -2.504 local terms energy: -82.862333 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -508.039582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.039582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.039582 (E_RNA) where: Base-Base interactions energy: -344.014 where: short stacking energy: -145.864 Base-Backbone interact. energy: -0.117 local terms energy: -163.908847 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -47.339 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: 462 Temperature: 0.950000 Total energy: -482.545286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.545286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.545286 (E_RNA) where: Base-Base interactions energy: -326.572 where: short stacking energy: -141.169 Base-Backbone interact. energy: -0.309 local terms energy: -155.665075 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -42.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -494.650348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.650348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.650348 (E_RNA) where: Base-Base interactions energy: -334.567 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.057 local terms energy: -160.026273 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -43.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -475.134542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.134542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.134542 (E_RNA) where: Base-Base interactions energy: -329.263 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.386 local terms energy: -145.485042 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -411.389617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.389617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.389617 (E_RNA) where: Base-Base interactions energy: -276.978 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.333 local terms energy: -134.079290 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -32.963 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: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -411.826525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.826525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.826525 (E_RNA) where: Base-Base interactions energy: -284.674 where: short stacking energy: -107.664 Base-Backbone interact. energy: -1.116 local terms energy: -126.037204 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -31.685 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: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -357.910599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.910599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.910599 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.281 local terms energy: -122.993779 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -326.335855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.335855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.335855 (E_RNA) where: Base-Base interactions energy: -190.855 where: short stacking energy: -88.527 Base-Backbone interact. energy: 0.256 local terms energy: -135.737079 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -32.159 flat angles P-C4'-P energy: -12.731 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: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -141.966089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.966089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.966089 (E_RNA) where: Base-Base interactions energy: -57.435 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.866 local terms energy: -83.665413 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -3.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -139.340856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.340856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.340856 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -28.327 Base-Backbone interact. energy: -3.882 local terms energy: -94.832799 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -16.891 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: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -516.233433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.233433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233433 (E_RNA) where: Base-Base interactions energy: -346.197 where: short stacking energy: -157.371 Base-Backbone interact. energy: 1.934 local terms energy: -171.970166 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -35.078 flat angles C4'-P-C4' energy: -37.253 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -47.856 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: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -489.404310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.404310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.404310 (E_RNA) where: Base-Base interactions energy: -334.815 where: short stacking energy: -141.898 Base-Backbone interact. energy: -0.385 local terms energy: -154.204723 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -473.621154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.621154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.621154 (E_RNA) where: Base-Base interactions energy: -325.151 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.849 local terms energy: -147.621553 where: bonds (distance) C4'-P energy: -20.842 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -40.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -467.457442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.457442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.457442 (E_RNA) where: Base-Base interactions energy: -322.101 where: short stacking energy: -131.479 Base-Backbone interact. energy: -0.484 local terms energy: -144.871701 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -36.264 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: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -407.923353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.923353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.923353 (E_RNA) where: Base-Base interactions energy: -274.213 where: short stacking energy: -121.844 Base-Backbone interact. energy: -0.252 local terms energy: -133.458635 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -30.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -425.472059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.472059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.472059 (E_RNA) where: Base-Base interactions energy: -281.804 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.425 local terms energy: -143.243614 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -333.257724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.257724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.257724 (E_RNA) where: Base-Base interactions energy: -211.022 where: short stacking energy: -106.044 Base-Backbone interact. energy: -0.031 local terms energy: -122.205515 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -32.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -323.865603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.865603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.865603 (E_RNA) where: Base-Base interactions energy: -215.846 where: short stacking energy: -94.603 Base-Backbone interact. energy: -1.332 local terms energy: -106.687882 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -15.970 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -166.509532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.509532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.509532 (E_RNA) where: Base-Base interactions energy: -64.053 where: short stacking energy: -60.953 Base-Backbone interact. energy: -0.110 local terms energy: -102.346047 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -6.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -139.273015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.273015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.273015 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -43.562 Base-Backbone interact. energy: -0.199 local terms energy: -95.511415 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -2.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -528.667313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.667313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.667313 (E_RNA) where: Base-Base interactions energy: -352.493 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.571 local terms energy: -175.604237 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -50.930 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: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -489.070779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.070779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.070779 (E_RNA) where: Base-Base interactions energy: -328.945 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.221 local terms energy: -159.904171 where: bonds (distance) C4'-P energy: -34.664 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -470.595496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.595496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.595496 (E_RNA) where: Base-Base interactions energy: -333.304 where: short stacking energy: -135.314 Base-Backbone interact. energy: -0.787 local terms energy: -136.504770 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -33.549 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: 464 Temperature: 1.050000 Total energy: -447.104957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.104957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.104957 (E_RNA) where: Base-Base interactions energy: -306.294 where: short stacking energy: -129.115 Base-Backbone interact. energy: 0.133 local terms energy: -140.944495 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -31.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -440.732815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.732815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.732815 (E_RNA) where: Base-Base interactions energy: -296.515 where: short stacking energy: -127.333 Base-Backbone interact. energy: -0.833 local terms energy: -143.384145 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -43.528 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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -404.501232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.501232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.501232 (E_RNA) where: Base-Base interactions energy: -275.334 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.016 local terms energy: -129.150882 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -352.542972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.542972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.542972 (E_RNA) where: Base-Base interactions energy: -222.226 where: short stacking energy: -112.849 Base-Backbone interact. energy: -0.154 local terms energy: -130.163265 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -336.292788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292788 (E_RNA) where: Base-Base interactions energy: -206.975 where: short stacking energy: -104.790 Base-Backbone interact. energy: 1.252 local terms energy: -130.569139 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -139.999726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.999726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.999726 (E_RNA) where: Base-Base interactions energy: -49.837 where: short stacking energy: -41.576 Base-Backbone interact. energy: -0.962 local terms energy: -89.200368 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -32.136 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: 11.067 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: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -133.139297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.139297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.139297 (E_RNA) where: Base-Base interactions energy: -42.986 where: short stacking energy: -34.996 Base-Backbone interact. energy: -0.403 local terms energy: -89.749931 where: bonds (distance) C4'-P energy: -31.554 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -0.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -519.525673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.525673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.525673 (E_RNA) where: Base-Base interactions energy: -359.001 where: short stacking energy: -158.195 Base-Backbone interact. energy: 0.106 local terms energy: -160.631142 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -48.047 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: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -489.120824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.120824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.120824 (E_RNA) where: Base-Base interactions energy: -328.287 where: short stacking energy: -138.687 Base-Backbone interact. energy: -0.211 local terms energy: -160.623121 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -44.410 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: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -479.739785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.739785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.739785 (E_RNA) where: Base-Base interactions energy: -320.493 where: short stacking energy: -133.365 Base-Backbone interact. energy: -0.803 local terms energy: -158.443974 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -42.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -450.822805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.822805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.822805 (E_RNA) where: Base-Base interactions energy: -313.508 where: short stacking energy: -130.305 Base-Backbone interact. energy: -1.055 local terms energy: -136.259092 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -39.627 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: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -441.232058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.232058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.232058 (E_RNA) where: Base-Base interactions energy: -290.720 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.828 local terms energy: -149.684559 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -35.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -405.606211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.606211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.606211 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -114.212 Base-Backbone interact. energy: -1.942 local terms energy: -137.947714 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -35.101 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -379.502289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.502289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.502289 (E_RNA) where: Base-Base interactions energy: -241.200 where: short stacking energy: -118.475 Base-Backbone interact. energy: -0.099 local terms energy: -138.203476 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -338.343141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.343141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.343141 (E_RNA) where: Base-Base interactions energy: -213.052 where: short stacking energy: -89.357 Base-Backbone interact. energy: 2.291 local terms energy: -127.581606 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -144.069278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.069278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.069278 (E_RNA) where: Base-Base interactions energy: -60.620 where: short stacking energy: -38.464 Base-Backbone interact. energy: 0.010 local terms energy: -83.458642 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: 3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -140.210307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.210307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.210307 (E_RNA) where: Base-Base interactions energy: -48.212 where: short stacking energy: -44.787 Base-Backbone interact. energy: 1.443 local terms energy: -93.441428 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -23.443 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -522.785279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.785279 (E_RNA) where: Base-Base interactions energy: -353.312 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.379 local terms energy: -169.093448 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -502.184450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.184450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.184450 (E_RNA) where: Base-Base interactions energy: -344.400 where: short stacking energy: -144.480 Base-Backbone interact. energy: -0.134 local terms energy: -157.649903 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -478.114531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.114531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.114531 (E_RNA) where: Base-Base interactions energy: -325.727 where: short stacking energy: -137.914 Base-Backbone interact. energy: -0.210 local terms energy: -152.177728 where: bonds (distance) C4'-P energy: -32.822 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -443.260813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.260813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.260813 (E_RNA) where: Base-Base interactions energy: -296.691 where: short stacking energy: -132.977 Base-Backbone interact. energy: -0.530 local terms energy: -146.039409 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -441.312728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.312728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.312728 (E_RNA) where: Base-Base interactions energy: -292.873 where: short stacking energy: -124.484 Base-Backbone interact. energy: -0.826 local terms energy: -147.614056 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -419.982767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.982767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.982767 (E_RNA) where: Base-Base interactions energy: -289.016 where: short stacking energy: -116.062 Base-Backbone interact. energy: -0.513 local terms energy: -130.453795 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -26.295 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -361.186860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.186860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.186860 (E_RNA) where: Base-Base interactions energy: -234.132 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.143 local terms energy: -126.911676 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -19.032 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: 8, replica: 4 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -336.271724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.271724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271724 (E_RNA) where: Base-Base interactions energy: -218.962 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.161 local terms energy: -117.149181 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -22.942 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: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -157.488051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.488051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.488051 (E_RNA) where: Base-Base interactions energy: -77.242 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.361 local terms energy: -79.884582 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -0.396 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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -134.557456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.557456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.557456 (E_RNA) where: Base-Base interactions energy: -38.076 where: short stacking energy: -33.839 Base-Backbone interact. energy: -0.308 local terms energy: -96.173826 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -517.666873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.666873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.666873 (E_RNA) where: Base-Base interactions energy: -351.974 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.474 local terms energy: -165.218527 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -46.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -495.186665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.186665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.186665 (E_RNA) where: Base-Base interactions energy: -337.012 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.242 local terms energy: -157.932100 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -38.149 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -45.292 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: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -475.347481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.347481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.347481 (E_RNA) where: Base-Base interactions energy: -317.021 where: short stacking energy: -144.233 Base-Backbone interact. energy: -0.617 local terms energy: -157.708647 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -437.218400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.218400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.218400 (E_RNA) where: Base-Base interactions energy: -293.375 where: short stacking energy: -121.921 Base-Backbone interact. energy: -0.434 local terms energy: -143.409766 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -444.221601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.221601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.221601 (E_RNA) where: Base-Base interactions energy: -301.332 where: short stacking energy: -125.883 Base-Backbone interact. energy: 0.554 local terms energy: -143.444012 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -408.911026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.911026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.911026 (E_RNA) where: Base-Base interactions energy: -277.731 where: short stacking energy: -126.768 Base-Backbone interact. energy: -2.161 local terms energy: -129.018330 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -375.801903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.801903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.801903 (E_RNA) where: Base-Base interactions energy: -243.576 where: short stacking energy: -102.517 Base-Backbone interact. energy: -0.481 local terms energy: -131.744822 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -18.536 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: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -336.136026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.136026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.136026 (E_RNA) where: Base-Base interactions energy: -213.668 where: short stacking energy: -86.560 Base-Backbone interact. energy: -0.280 local terms energy: -122.187472 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -137.988524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.988524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.988524 (E_RNA) where: Base-Base interactions energy: -43.356 where: short stacking energy: -41.349 Base-Backbone interact. energy: -1.414 local terms energy: -93.218232 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -125.526781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.526781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.526781 (E_RNA) where: Base-Base interactions energy: -33.586 where: short stacking energy: -32.053 Base-Backbone interact. energy: -1.451 local terms energy: -90.490024 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: 3.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -521.266960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.266960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.266960 (E_RNA) where: Base-Base interactions energy: -346.624 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.117 local terms energy: -174.526338 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -50.426 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: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -490.783802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.783802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.783802 (E_RNA) where: Base-Base interactions energy: -341.099 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.359 local terms energy: -149.326597 where: bonds (distance) C4'-P energy: -30.762 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -479.649499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.649499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.649499 (E_RNA) where: Base-Base interactions energy: -331.574 where: short stacking energy: -137.360 Base-Backbone interact. energy: 1.786 local terms energy: -149.860690 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -443.336430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.336430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.336430 (E_RNA) where: Base-Base interactions energy: -296.646 where: short stacking energy: -118.065 Base-Backbone interact. energy: -0.253 local terms energy: -146.437768 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -33.733 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -33.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -421.321828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.321828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.321828 (E_RNA) where: Base-Base interactions energy: -275.857 where: short stacking energy: -114.615 Base-Backbone interact. energy: -1.456 local terms energy: -144.008979 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -37.557 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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -430.313722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.313722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.313722 (E_RNA) where: Base-Base interactions energy: -278.673 where: short stacking energy: -115.570 Base-Backbone interact. energy: -0.528 local terms energy: -151.112381 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -375.040110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.040110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.040110 (E_RNA) where: Base-Base interactions energy: -246.770 where: short stacking energy: -116.180 Base-Backbone interact. energy: 0.296 local terms energy: -128.565907 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -26.346 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: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -328.023380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.023380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.023380 (E_RNA) where: Base-Base interactions energy: -203.526 where: short stacking energy: -85.986 Base-Backbone interact. energy: -0.234 local terms energy: -124.262846 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -21.067 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: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -150.481251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.481251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.481251 (E_RNA) where: Base-Base interactions energy: -59.288 where: short stacking energy: -50.831 Base-Backbone interact. energy: -0.573 local terms energy: -90.620575 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -10.736 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: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -128.065509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.065509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.065509 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -32.572 Base-Backbone interact. energy: 0.040 local terms energy: -80.567590 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: 1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -518.038014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.038014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.038014 (E_RNA) where: Base-Base interactions energy: -345.220 where: short stacking energy: -156.215 Base-Backbone interact. energy: -0.101 local terms energy: -172.716641 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -494.262138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.262138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.262138 (E_RNA) where: Base-Base interactions energy: -342.706 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.353 local terms energy: -151.202352 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -475.699127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.699127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.699127 (E_RNA) where: Base-Base interactions energy: -318.790 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.091 local terms energy: -156.818830 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -41.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -450.263686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.263686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.263686 (E_RNA) where: Base-Base interactions energy: -308.897 where: short stacking energy: -123.877 Base-Backbone interact. energy: -0.120 local terms energy: -141.246299 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -37.344 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: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -427.783336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.783336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.783336 (E_RNA) where: Base-Base interactions energy: -287.428 where: short stacking energy: -124.066 Base-Backbone interact. energy: -0.160 local terms energy: -140.195896 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -36.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -408.720127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.720127 (E_RNA) where: Base-Base interactions energy: -288.380 where: short stacking energy: -112.306 Base-Backbone interact. energy: 0.475 local terms energy: -120.815122 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -23.602 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: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -362.784806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.784806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.784806 (E_RNA) where: Base-Base interactions energy: -231.634 where: short stacking energy: -107.763 Base-Backbone interact. energy: -0.425 local terms energy: -130.726034 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -27.305 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: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -330.094989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.094989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.094989 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -98.727 Base-Backbone interact. energy: -0.357 local terms energy: -114.946854 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -20.827 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: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -143.004154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.004154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.004154 (E_RNA) where: Base-Base interactions energy: -55.105 where: short stacking energy: -54.006 Base-Backbone interact. energy: -0.612 local terms energy: -87.286554 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -136.789002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.789002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.789002 (E_RNA) where: Base-Base interactions energy: -47.281 where: short stacking energy: -43.881 Base-Backbone interact. energy: -0.444 local terms energy: -89.064261 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -3.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -500.097817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.097817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.097817 (E_RNA) where: Base-Base interactions energy: -340.870 where: short stacking energy: -142.672 Base-Backbone interact. energy: -0.326 local terms energy: -158.901227 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -36.317 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -41.940 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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -502.348498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.348498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.348498 (E_RNA) where: Base-Base interactions energy: -339.347 where: short stacking energy: -146.996 Base-Backbone interact. energy: -0.124 local terms energy: -162.877512 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -47.260 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: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -470.070349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.070349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.070349 (E_RNA) where: Base-Base interactions energy: -319.411 where: short stacking energy: -138.605 Base-Backbone interact. energy: 0.849 local terms energy: -151.507915 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -468.331240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.331240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.331240 (E_RNA) where: Base-Base interactions energy: -321.837 where: short stacking energy: -138.673 Base-Backbone interact. energy: -0.733 local terms energy: -145.760937 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -440.075708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.075708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.075708 (E_RNA) where: Base-Base interactions energy: -297.286 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.974 local terms energy: -141.815623 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -37.345 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -401.191759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.191759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.191759 (E_RNA) where: Base-Base interactions energy: -271.752 where: short stacking energy: -109.895 Base-Backbone interact. energy: 1.360 local terms energy: -130.799985 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -354.199698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.199698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.199698 (E_RNA) where: Base-Base interactions energy: -226.652 where: short stacking energy: -103.821 Base-Backbone interact. energy: -0.268 local terms energy: -127.278913 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -329.221240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.221240 (E_RNA) where: Base-Base interactions energy: -212.028 where: short stacking energy: -96.462 Base-Backbone interact. energy: -0.128 local terms energy: -117.065069 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -13.161 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: 9, replica: 2 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -144.329727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.329727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.329727 (E_RNA) where: Base-Base interactions energy: -56.491 where: short stacking energy: -43.834 Base-Backbone interact. energy: -1.042 local terms energy: -86.796636 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: 3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -136.916936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.916936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.916936 (E_RNA) where: Base-Base interactions energy: -45.069 where: short stacking energy: -25.717 Base-Backbone interact. energy: 2.855 local terms energy: -94.703675 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -493.726947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.726947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.726947 (E_RNA) where: Base-Base interactions energy: -335.001 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.182 local terms energy: -158.544652 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -513.611338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.611338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611338 (E_RNA) where: Base-Base interactions energy: -348.125 where: short stacking energy: -158.070 Base-Backbone interact. energy: -0.532 local terms energy: -164.954005 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -445.429948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.429948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.429948 (E_RNA) where: Base-Base interactions energy: -304.613 where: short stacking energy: -125.944 Base-Backbone interact. energy: -0.129 local terms energy: -140.688541 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -460.662470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.662470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.662470 (E_RNA) where: Base-Base interactions energy: -313.337 where: short stacking energy: -126.572 Base-Backbone interact. energy: 1.633 local terms energy: -148.958402 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -33.505 flat angles C4'-P-C4' energy: -33.321 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -38.094 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: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -471.779021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.779021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.779021 (E_RNA) where: Base-Base interactions energy: -311.594 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.651 local terms energy: -159.534015 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -43.952 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: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -387.607368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.607368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.607368 (E_RNA) where: Base-Base interactions energy: -259.190 where: short stacking energy: -107.352 Base-Backbone interact. energy: -0.285 local terms energy: -128.131815 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -378.820968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.820968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.820968 (E_RNA) where: Base-Base interactions energy: -253.344 where: short stacking energy: -113.480 Base-Backbone interact. energy: -0.644 local terms energy: -124.832462 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -34.198 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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -341.761911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.761911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.761911 (E_RNA) where: Base-Base interactions energy: -219.849 where: short stacking energy: -100.869 Base-Backbone interact. energy: -0.219 local terms energy: -121.693900 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.986 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: 9, replica: 2 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -147.107618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.107618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.107618 (E_RNA) where: Base-Base interactions energy: -67.361 where: short stacking energy: -33.420 Base-Backbone interact. energy: -1.603 local terms energy: -78.144279 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: 3.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -128.004969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.004969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.004969 (E_RNA) where: Base-Base interactions energy: -52.029 where: short stacking energy: -35.270 Base-Backbone interact. energy: 0.146 local terms energy: -76.122301 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: 5.128 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: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -530.132237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.132237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.132237 (E_RNA) where: Base-Base interactions energy: -356.272 where: short stacking energy: -165.588 Base-Backbone interact. energy: -1.120 local terms energy: -172.740720 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -36.237 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -489.548113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.548113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.548113 (E_RNA) where: Base-Base interactions energy: -333.646 where: short stacking energy: -142.647 Base-Backbone interact. energy: -0.121 local terms energy: -155.780619 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -37.758 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -43.248 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -457.630663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.630663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.630663 (E_RNA) where: Base-Base interactions energy: -308.621 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.791 local terms energy: -148.219077 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -454.661083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.661083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.661083 (E_RNA) where: Base-Base interactions energy: -311.519 where: short stacking energy: -139.740 Base-Backbone interact. energy: 0.080 local terms energy: -143.222139 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -35.085 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -442.552178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.552178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.552178 (E_RNA) where: Base-Base interactions energy: -301.453 where: short stacking energy: -135.331 Base-Backbone interact. energy: 0.606 local terms energy: -141.704673 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -41.761 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: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -387.956413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.956413 (E_RNA) where: Base-Base interactions energy: -254.669 where: short stacking energy: -89.087 Base-Backbone interact. energy: 0.252 local terms energy: -133.538680 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -349.716076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.716076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.716076 (E_RNA) where: Base-Base interactions energy: -230.226 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.279 local terms energy: -119.211818 where: bonds (distance) C4'-P energy: -27.906 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -329.670170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.670170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.670170 (E_RNA) where: Base-Base interactions energy: -205.766 where: short stacking energy: -94.117 Base-Backbone interact. energy: -0.082 local terms energy: -123.822448 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -144.758510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.758510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.758510 (E_RNA) where: Base-Base interactions energy: -56.048 where: short stacking energy: -43.311 Base-Backbone interact. energy: -0.342 local terms energy: -88.368684 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -1.303 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: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -128.945481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.945481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.945481 (E_RNA) where: Base-Base interactions energy: -44.099 where: short stacking energy: -44.099 Base-Backbone interact. energy: -1.884 local terms energy: -82.963116 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -527.701681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.701681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.701681 (E_RNA) where: Base-Base interactions energy: -358.487 where: short stacking energy: -154.742 Base-Backbone interact. energy: -0.201 local terms energy: -169.013114 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -35.593 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.800 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -482.855641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.855641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855641 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -142.491 Base-Backbone interact. energy: -0.708 local terms energy: -142.721623 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -43.127 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -486.279191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.279191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.279191 (E_RNA) where: Base-Base interactions energy: -337.968 where: short stacking energy: -139.203 Base-Backbone interact. energy: 1.553 local terms energy: -149.864643 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -37.493 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: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -448.525728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.525728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.525728 (E_RNA) where: Base-Base interactions energy: -307.051 where: short stacking energy: -136.106 Base-Backbone interact. energy: -0.103 local terms energy: -141.371853 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -430.378089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.378089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.378089 (E_RNA) where: Base-Base interactions energy: -286.081 where: short stacking energy: -120.605 Base-Backbone interact. energy: -0.080 local terms energy: -144.217064 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -382.026418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.026418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.026418 (E_RNA) where: Base-Base interactions energy: -263.208 where: short stacking energy: -102.939 Base-Backbone interact. energy: -1.621 local terms energy: -117.196947 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -22.548 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: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -351.112254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.112254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.112254 (E_RNA) where: Base-Base interactions energy: -227.057 where: short stacking energy: -94.889 Base-Backbone interact. energy: -0.326 local terms energy: -123.729249 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -13.408 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: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -304.804482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.804482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.804482 (E_RNA) where: Base-Base interactions energy: -190.142 where: short stacking energy: -87.370 Base-Backbone interact. energy: -0.187 local terms energy: -114.474745 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -20.807 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: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -152.177519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.177519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.177519 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -42.863 Base-Backbone interact. energy: -0.505 local terms energy: -100.783997 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -132.399236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.399236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.399236 (E_RNA) where: Base-Base interactions energy: -54.266 where: short stacking energy: -36.742 Base-Backbone interact. energy: -0.335 local terms energy: -77.798290 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: 4.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -494.667677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.667677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.667677 (E_RNA) where: Base-Base interactions energy: -336.400 where: short stacking energy: -142.820 Base-Backbone interact. energy: -0.692 local terms energy: -157.575728 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -44.046 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -506.509228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.509228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.509228 (E_RNA) where: Base-Base interactions energy: -343.023 where: short stacking energy: -150.721 Base-Backbone interact. energy: 1.379 local terms energy: -164.864969 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -48.082 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: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -450.968593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.968593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.968593 (E_RNA) where: Base-Base interactions energy: -294.938 where: short stacking energy: -128.349 Base-Backbone interact. energy: -0.726 local terms energy: -155.304950 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -43.215 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: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -468.569540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.569540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.569540 (E_RNA) where: Base-Base interactions energy: -314.955 where: short stacking energy: -141.118 Base-Backbone interact. energy: -0.027 local terms energy: -153.587278 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -437.201061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.201061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.201061 (E_RNA) where: Base-Base interactions energy: -305.571 where: short stacking energy: -129.283 Base-Backbone interact. energy: -0.180 local terms energy: -131.449599 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -410.506841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.506841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.506841 (E_RNA) where: Base-Base interactions energy: -271.764 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.546 local terms energy: -138.196829 where: bonds (distance) C4'-P energy: -31.643 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -338.415289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.415289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.415289 (E_RNA) where: Base-Base interactions energy: -227.074 where: short stacking energy: -101.463 Base-Backbone interact. energy: 0.662 local terms energy: -112.003844 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -330.648878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.648878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.648878 (E_RNA) where: Base-Base interactions energy: -211.104 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.490 local terms energy: -119.054261 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -13.442 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: 9, replica: 2 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -167.780048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.780048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.780048 (E_RNA) where: Base-Base interactions energy: -70.870 where: short stacking energy: -55.845 Base-Backbone interact. energy: -1.229 local terms energy: -95.680129 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -7.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -136.040168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.040168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.040168 (E_RNA) where: Base-Base interactions energy: -51.172 where: short stacking energy: -34.221 Base-Backbone interact. energy: -0.852 local terms energy: -84.015816 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -32.952 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -0.005 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: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -489.322012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.322012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.322012 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -135.373 Base-Backbone interact. energy: -0.322 local terms energy: -149.141554 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -517.877688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.877688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.877688 (E_RNA) where: Base-Base interactions energy: -357.098 where: short stacking energy: -161.482 Base-Backbone interact. energy: -0.167 local terms energy: -160.612577 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -459.414896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.414896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.414896 (E_RNA) where: Base-Base interactions energy: -315.548 where: short stacking energy: -138.202 Base-Backbone interact. energy: -0.603 local terms energy: -143.264023 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -443.133365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.133365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.133365 (E_RNA) where: Base-Base interactions energy: -299.623 where: short stacking energy: -131.633 Base-Backbone interact. energy: 1.433 local terms energy: -144.943700 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -33.459 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: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -454.741809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.741809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.741809 (E_RNA) where: Base-Base interactions energy: -310.069 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.137 local terms energy: -144.535203 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -33.360 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -43.289 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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -354.506473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.506473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.506473 (E_RNA) where: Base-Base interactions energy: -221.087 where: short stacking energy: -97.127 Base-Backbone interact. energy: -0.451 local terms energy: -132.968620 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -24.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -377.988188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.988188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.988188 (E_RNA) where: Base-Base interactions energy: -240.833 where: short stacking energy: -105.156 Base-Backbone interact. energy: 0.435 local terms energy: -137.590610 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -342.765839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.765839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.765839 (E_RNA) where: Base-Base interactions energy: -216.774 where: short stacking energy: -102.876 Base-Backbone interact. energy: 0.342 local terms energy: -126.332996 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -26.751 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: 9, replica: 2 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -154.174801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.174801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.174801 (E_RNA) where: Base-Base interactions energy: -52.808 where: short stacking energy: -44.120 Base-Backbone interact. energy: -0.300 local terms energy: -101.066061 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -10.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -130.282690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.282690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.282690 (E_RNA) where: Base-Base interactions energy: -44.453 where: short stacking energy: -28.459 Base-Backbone interact. energy: -0.595 local terms energy: -85.234362 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -519.919946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.919946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.919946 (E_RNA) where: Base-Base interactions energy: -359.693 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.102 local terms energy: -160.124677 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -47.346 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: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -478.149198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.149198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.149198 (E_RNA) where: Base-Base interactions energy: -321.047 where: short stacking energy: -138.520 Base-Backbone interact. energy: -0.035 local terms energy: -157.067036 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -466.400065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.400065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.400065 (E_RNA) where: Base-Base interactions energy: -312.414 where: short stacking energy: -137.893 Base-Backbone interact. energy: -0.611 local terms energy: -153.374793 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -24.607 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -434.096172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.096172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.096172 (E_RNA) where: Base-Base interactions energy: -290.760 where: short stacking energy: -125.376 Base-Backbone interact. energy: -0.162 local terms energy: -143.174333 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -451.063035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.063035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.063035 (E_RNA) where: Base-Base interactions energy: -304.662 where: short stacking energy: -136.728 Base-Backbone interact. energy: -0.355 local terms energy: -146.045935 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -40.321 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: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -373.888659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.888659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.888659 (E_RNA) where: Base-Base interactions energy: -251.215 where: short stacking energy: -119.246 Base-Backbone interact. energy: 0.055 local terms energy: -122.728071 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -33.140 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: 1 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -395.824624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.824624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.824624 (E_RNA) where: Base-Base interactions energy: -271.497 where: short stacking energy: -108.594 Base-Backbone interact. energy: 0.430 local terms energy: -124.756942 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -31.326 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: 476 Temperature: 1.250000 Total energy: -344.679867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.679867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.679867 (E_RNA) where: Base-Base interactions energy: -223.146 where: short stacking energy: -100.064 Base-Backbone interact. energy: -0.407 local terms energy: -121.126793 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -159.204143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.204143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.204143 (E_RNA) where: Base-Base interactions energy: -67.022 where: short stacking energy: -59.641 Base-Backbone interact. energy: -0.494 local terms energy: -91.688755 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -5.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -151.737615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.737615 (E_RNA) where: Base-Base interactions energy: -68.594 where: short stacking energy: -45.535 Base-Backbone interact. energy: 2.104 local terms energy: -85.247551 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -519.318781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.318781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.318781 (E_RNA) where: Base-Base interactions energy: -353.372 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.102 local terms energy: -165.845556 where: bonds (distance) C4'-P energy: -34.486 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -499.995986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.995986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.995986 (E_RNA) where: Base-Base interactions energy: -351.066 where: short stacking energy: -132.652 Base-Backbone interact. energy: 0.378 local terms energy: -149.308296 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -40.517 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -462.144078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.144078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.144078 (E_RNA) where: Base-Base interactions energy: -314.193 where: short stacking energy: -136.912 Base-Backbone interact. energy: -0.102 local terms energy: -147.848923 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -462.095291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.095291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.095291 (E_RNA) where: Base-Base interactions energy: -313.590 where: short stacking energy: -131.856 Base-Backbone interact. energy: -0.685 local terms energy: -147.820514 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -43.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -429.283252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.283252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.283252 (E_RNA) where: Base-Base interactions energy: -272.389 where: short stacking energy: -120.334 Base-Backbone interact. energy: -0.893 local terms energy: -156.001265 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -38.196 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -393.793531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.793531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.793531 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -112.395 Base-Backbone interact. energy: -0.018 local terms energy: -147.028393 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -377.989885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.989885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.989885 (E_RNA) where: Base-Base interactions energy: -243.046 where: short stacking energy: -93.601 Base-Backbone interact. energy: -0.148 local terms energy: -134.795926 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -22.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -336.299577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.299577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.299577 (E_RNA) where: Base-Base interactions energy: -209.960 where: short stacking energy: -97.862 Base-Backbone interact. energy: -0.368 local terms energy: -125.971253 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -15.337 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -141.590666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.590666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.590666 (E_RNA) where: Base-Base interactions energy: -39.582 where: short stacking energy: -30.496 Base-Backbone interact. energy: -3.136 local terms energy: -98.872639 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: 5.107 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: 10, replica: 2 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -132.858511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.858511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.858511 (E_RNA) where: Base-Base interactions energy: -48.496 where: short stacking energy: -45.459 Base-Backbone interact. energy: 1.093 local terms energy: -85.455201 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: 1.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -514.798967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.798967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.798967 (E_RNA) where: Base-Base interactions energy: -341.807 where: short stacking energy: -155.734 Base-Backbone interact. energy: -1.071 local terms energy: -171.920364 where: bonds (distance) C4'-P energy: -31.109 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -44.057 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: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -485.454379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.454379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.454379 (E_RNA) where: Base-Base interactions energy: -335.455 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.284 local terms energy: -149.715780 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -34.828 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: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -480.572314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.572314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.572314 (E_RNA) where: Base-Base interactions energy: -318.885 where: short stacking energy: -133.581 Base-Backbone interact. energy: -0.005 local terms energy: -161.681792 where: bonds (distance) C4'-P energy: -30.877 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -451.197090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.197090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.197090 (E_RNA) where: Base-Base interactions energy: -302.017 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.014 local terms energy: -149.166028 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -41.510 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: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -429.990684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.990684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.990684 (E_RNA) where: Base-Base interactions energy: -298.533 where: short stacking energy: -127.558 Base-Backbone interact. energy: 0.578 local terms energy: -132.035831 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -24.445 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -387.121722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.121722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.121722 (E_RNA) where: Base-Base interactions energy: -255.172 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.539 local terms energy: -131.410337 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.860 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: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -374.130238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.130238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.130238 (E_RNA) where: Base-Base interactions energy: -252.247 where: short stacking energy: -112.933 Base-Backbone interact. energy: -0.681 local terms energy: -121.202302 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -25.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -337.389676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.389676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.389676 (E_RNA) where: Base-Base interactions energy: -224.420 where: short stacking energy: -100.587 Base-Backbone interact. energy: 0.309 local terms energy: -113.279004 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -33.922 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -161.258023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.258023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.258023 (E_RNA) where: Base-Base interactions energy: -59.882 where: short stacking energy: -52.636 Base-Backbone interact. energy: 2.053 local terms energy: -103.428935 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -30.227 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -149.994805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.994805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.994805 (E_RNA) where: Base-Base interactions energy: -68.889 where: short stacking energy: -36.547 Base-Backbone interact. energy: 3.279 local terms energy: -84.384702 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: 1.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -513.399148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.399148 (E_RNA) where: Base-Base interactions energy: -347.619 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.012 local terms energy: -165.768005 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -35.906 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -48.935 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: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -487.041520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.041520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.041520 (E_RNA) where: Base-Base interactions energy: -318.405 where: short stacking energy: -144.112 Base-Backbone interact. energy: -0.010 local terms energy: -168.626441 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -47.070 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -475.978629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.978629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.978629 (E_RNA) where: Base-Base interactions energy: -329.212 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.203 local terms energy: -146.563604 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -455.134423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.134423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.134423 (E_RNA) where: Base-Base interactions energy: -297.028 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.010 local terms energy: -158.096878 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -44.575 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: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -432.534466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.534466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.534466 (E_RNA) where: Base-Base interactions energy: -292.670 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.017 local terms energy: -139.847332 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -38.212 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: 479 Temperature: 1.150000 Total energy: -357.316701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.316701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.316701 (E_RNA) where: Base-Base interactions energy: -232.660 where: short stacking energy: -112.103 Base-Backbone interact. energy: -0.712 local terms energy: -123.943725 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -13.017 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: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -348.612497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.612497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.612497 (E_RNA) where: Base-Base interactions energy: -227.475 where: short stacking energy: -103.107 Base-Backbone interact. energy: -1.209 local terms energy: -119.928536 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -329.748320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.748320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.748320 (E_RNA) where: Base-Base interactions energy: -212.589 where: short stacking energy: -103.748 Base-Backbone interact. energy: -2.053 local terms energy: -115.106024 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -25.721 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -157.787366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.787366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.787366 (E_RNA) where: Base-Base interactions energy: -63.983 where: short stacking energy: -51.490 Base-Backbone interact. energy: -0.121 local terms energy: -93.683674 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -14.497 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: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -150.068238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.068238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.068238 (E_RNA) where: Base-Base interactions energy: -64.051 where: short stacking energy: -40.641 Base-Backbone interact. energy: 3.778 local terms energy: -89.795224 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -1.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -516.183791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.183791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.183791 (E_RNA) where: Base-Base interactions energy: -349.740 where: short stacking energy: -159.996 Base-Backbone interact. energy: -0.104 local terms energy: -166.340262 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -489.394439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.394439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.394439 (E_RNA) where: Base-Base interactions energy: -331.873 where: short stacking energy: -139.417 Base-Backbone interact. energy: -0.751 local terms energy: -156.770459 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -33.718 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -42.799 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: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -465.149182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.149182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.149182 (E_RNA) where: Base-Base interactions energy: -302.120 where: short stacking energy: -145.900 Base-Backbone interact. energy: -1.433 local terms energy: -161.596583 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -482.260638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.260638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.260638 (E_RNA) where: Base-Base interactions energy: -337.331 where: short stacking energy: -129.536 Base-Backbone interact. energy: -0.329 local terms energy: -144.599711 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -437.161169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.161169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.161169 (E_RNA) where: Base-Base interactions energy: -287.625 where: short stacking energy: -122.246 Base-Backbone interact. energy: -0.297 local terms energy: -149.238817 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -373.448531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.448531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.448531 (E_RNA) where: Base-Base interactions energy: -236.591 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.726 local terms energy: -136.131809 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -21.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -374.539072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.539072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.539072 (E_RNA) where: Base-Base interactions energy: -244.423 where: short stacking energy: -115.842 Base-Backbone interact. energy: -0.177 local terms energy: -129.938459 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -35.468 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: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -315.757040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.757040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.757040 (E_RNA) where: Base-Base interactions energy: -199.076 where: short stacking energy: -94.130 Base-Backbone interact. energy: 0.430 local terms energy: -117.110482 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -25.523 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: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -143.682331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.682331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.682331 (E_RNA) where: Base-Base interactions energy: -51.352 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.943 local terms energy: -91.387449 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -144.846484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.846484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.846484 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -41.411 Base-Backbone interact. energy: -0.333 local terms energy: -101.879493 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -516.853546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.853546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853546 (E_RNA) where: Base-Base interactions energy: -352.616 where: short stacking energy: -158.868 Base-Backbone interact. energy: 1.694 local terms energy: -165.931645 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -46.409 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -466.287261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.287261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.287261 (E_RNA) where: Base-Base interactions energy: -309.129 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.243 local terms energy: -156.914847 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -46.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -464.514825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.514825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.514825 (E_RNA) where: Base-Base interactions energy: -320.800 where: short stacking energy: -134.379 Base-Backbone interact. energy: -0.104 local terms energy: -143.610093 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -37.550 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: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -466.948765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.948765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.948765 (E_RNA) where: Base-Base interactions energy: -323.278 where: short stacking energy: -131.905 Base-Backbone interact. energy: -0.896 local terms energy: -142.775524 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -36.386 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: 5, replica: 7 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -446.269538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.269538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.269538 (E_RNA) where: Base-Base interactions energy: -291.730 where: short stacking energy: -124.332 Base-Backbone interact. energy: -0.095 local terms energy: -154.444022 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -38.080 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: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -379.340224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.340224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.340224 (E_RNA) where: Base-Base interactions energy: -253.482 where: short stacking energy: -112.116 Base-Backbone interact. energy: 2.048 local terms energy: -127.905770 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -345.174608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.174608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.174608 (E_RNA) where: Base-Base interactions energy: -217.960 where: short stacking energy: -98.185 Base-Backbone interact. energy: -1.003 local terms energy: -126.211904 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -338.341092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.341092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.341092 (E_RNA) where: Base-Base interactions energy: -222.863 where: short stacking energy: -109.042 Base-Backbone interact. energy: -0.838 local terms energy: -114.639703 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -178.764449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.764449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.764449 (E_RNA) where: Base-Base interactions energy: -92.234 where: short stacking energy: -52.794 Base-Backbone interact. energy: 0.251 local terms energy: -86.781021 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -7.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -145.501067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.501067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.501067 (E_RNA) where: Base-Base interactions energy: -47.510 where: short stacking energy: -39.534 Base-Backbone interact. energy: 1.360 local terms energy: -99.351331 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -520.449034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.449034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.449034 (E_RNA) where: Base-Base interactions energy: -360.065 where: short stacking energy: -157.240 Base-Backbone interact. energy: 0.709 local terms energy: -161.093046 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -45.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -461.765550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.765550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.765550 (E_RNA) where: Base-Base interactions energy: -304.931 where: short stacking energy: -138.426 Base-Backbone interact. energy: -0.337 local terms energy: -156.497244 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -27.934 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -475.918651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.918651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.918651 (E_RNA) where: Base-Base interactions energy: -330.309 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.204 local terms energy: -145.405044 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -466.653074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.653074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.653074 (E_RNA) where: Base-Base interactions energy: -325.466 where: short stacking energy: -140.694 Base-Backbone interact. energy: -0.505 local terms energy: -140.682246 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -44.776 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: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -444.981254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.981254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.981254 (E_RNA) where: Base-Base interactions energy: -295.959 where: short stacking energy: -121.610 Base-Backbone interact. energy: -0.143 local terms energy: -148.878679 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -40.070 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: 482 Temperature: 1.150000 Total energy: -365.059726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.059726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.059726 (E_RNA) where: Base-Base interactions energy: -231.580 where: short stacking energy: -104.205 Base-Backbone interact. energy: -0.118 local terms energy: -133.360951 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -26.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -331.625272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.625272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.625272 (E_RNA) where: Base-Base interactions energy: -212.218 where: short stacking energy: -102.026 Base-Backbone interact. energy: -0.268 local terms energy: -119.139116 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -341.130960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.130960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.130960 (E_RNA) where: Base-Base interactions energy: -203.868 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.338 local terms energy: -136.924301 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -32.540 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.393 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: 9, replica: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -146.065057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.065057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.065057 (E_RNA) where: Base-Base interactions energy: -48.718 where: short stacking energy: -44.958 Base-Backbone interact. energy: 0.006 local terms energy: -97.353051 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -3.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -138.446137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.446137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.446137 (E_RNA) where: Base-Base interactions energy: -70.645 where: short stacking energy: -43.208 Base-Backbone interact. energy: -0.685 local terms energy: -67.116092 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -506.835486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.835486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.835486 (E_RNA) where: Base-Base interactions energy: -348.348 where: short stacking energy: -158.617 Base-Backbone interact. energy: 1.694 local terms energy: -160.182393 where: bonds (distance) C4'-P energy: -34.719 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -46.428 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: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -487.838051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.838051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.838051 (E_RNA) where: Base-Base interactions energy: -333.452 where: short stacking energy: -135.650 Base-Backbone interact. energy: -0.399 local terms energy: -153.986314 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -459.012636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.012636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.012636 (E_RNA) where: Base-Base interactions energy: -312.632 where: short stacking energy: -126.703 Base-Backbone interact. energy: -0.469 local terms energy: -145.911812 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -29.430 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -39.361 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: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -464.174744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.174744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.174744 (E_RNA) where: Base-Base interactions energy: -312.986 where: short stacking energy: -136.123 Base-Backbone interact. energy: 2.818 local terms energy: -154.007212 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -43.068 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: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -431.558566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.558566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.558566 (E_RNA) where: Base-Base interactions energy: -281.452 where: short stacking energy: -114.190 Base-Backbone interact. energy: -0.939 local terms energy: -149.168176 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -378.173984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.173984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.173984 (E_RNA) where: Base-Base interactions energy: -247.718 where: short stacking energy: -108.020 Base-Backbone interact. energy: -1.084 local terms energy: -129.371758 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -321.875137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.875137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.875137 (E_RNA) where: Base-Base interactions energy: -199.273 where: short stacking energy: -93.937 Base-Backbone interact. energy: 0.891 local terms energy: -123.492975 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -25.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -387.639039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.639039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.639039 (E_RNA) where: Base-Base interactions energy: -244.421 where: short stacking energy: -103.675 Base-Backbone interact. energy: -0.764 local terms energy: -142.454159 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -32.862 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: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -132.275288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.275288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.275288 (E_RNA) where: Base-Base interactions energy: -46.893 where: short stacking energy: -39.988 Base-Backbone interact. energy: -0.315 local terms energy: -85.067370 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: 6.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -137.198865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.198865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.198865 (E_RNA) where: Base-Base interactions energy: -49.461 where: short stacking energy: -46.444 Base-Backbone interact. energy: -0.221 local terms energy: -87.517059 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -513.496379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.496379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.496379 (E_RNA) where: Base-Base interactions energy: -347.874 where: short stacking energy: -159.241 Base-Backbone interact. energy: -0.345 local terms energy: -165.277686 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -491.159897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.159897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.159897 (E_RNA) where: Base-Base interactions energy: -333.702 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.172 local terms energy: -157.284941 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -476.043869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.043869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.043869 (E_RNA) where: Base-Base interactions energy: -314.631 where: short stacking energy: -151.227 Base-Backbone interact. energy: -0.215 local terms energy: -161.197587 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -43.330 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: 484 Temperature: 1.050000 Total energy: -462.349126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.349126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.349126 (E_RNA) where: Base-Base interactions energy: -299.507 where: short stacking energy: -131.238 Base-Backbone interact. energy: -0.431 local terms energy: -162.411532 where: bonds (distance) C4'-P energy: -29.603 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -43.730 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: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -436.429560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.429560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.429560 (E_RNA) where: Base-Base interactions energy: -281.547 where: short stacking energy: -126.075 Base-Backbone interact. energy: -0.501 local terms energy: -154.381322 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -41.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -398.484889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.484889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.484889 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -111.738 Base-Backbone interact. energy: -0.083 local terms energy: -148.106325 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -30.276 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -364.006301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.006301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.006301 (E_RNA) where: Base-Base interactions energy: -243.179 where: short stacking energy: -111.117 Base-Backbone interact. energy: -1.162 local terms energy: -119.665369 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -20.960 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: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -340.191803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.191803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.191803 (E_RNA) where: Base-Base interactions energy: -218.223 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.451 local terms energy: -121.517323 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -25.386 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: 2 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -150.816368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.816368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.816368 (E_RNA) where: Base-Base interactions energy: -52.549 where: short stacking energy: -35.663 Base-Backbone interact. energy: -1.444 local terms energy: -96.822713 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -27.162 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -138.134737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.134737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.134737 (E_RNA) where: Base-Base interactions energy: -49.760 where: short stacking energy: -37.725 Base-Backbone interact. energy: -0.689 local terms energy: -87.685311 where: bonds (distance) C4'-P energy: -32.889 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: 5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -499.384172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.384172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384172 (E_RNA) where: Base-Base interactions energy: -333.236 where: short stacking energy: -152.582 Base-Backbone interact. energy: -0.003 local terms energy: -166.145369 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -30.158 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -488.667651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.667651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.667651 (E_RNA) where: Base-Base interactions energy: -336.701 where: short stacking energy: -142.945 Base-Backbone interact. energy: -0.061 local terms energy: -151.905435 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -41.710 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: 485 Temperature: 1.000000 Total energy: -457.509215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.509215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.509215 (E_RNA) where: Base-Base interactions energy: -303.724 where: short stacking energy: -124.161 Base-Backbone interact. energy: -0.488 local terms energy: -153.297213 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -438.253755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.253755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.253755 (E_RNA) where: Base-Base interactions energy: -288.767 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.159 local terms energy: -149.328300 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -31.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -451.361073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.361073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.361073 (E_RNA) where: Base-Base interactions energy: -309.423 where: short stacking energy: -130.030 Base-Backbone interact. energy: -1.880 local terms energy: -140.057935 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -42.693 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: 1 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -379.643138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.643138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.643138 (E_RNA) where: Base-Base interactions energy: -250.891 where: short stacking energy: -119.121 Base-Backbone interact. energy: -0.367 local terms energy: -128.385992 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -19.659 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: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -356.678145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.678145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.678145 (E_RNA) where: Base-Base interactions energy: -239.642 where: short stacking energy: -99.892 Base-Backbone interact. energy: 0.080 local terms energy: -117.116164 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -321.791343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.791343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.791343 (E_RNA) where: Base-Base interactions energy: -214.144 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.401 local terms energy: -107.246508 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -15.027 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: 2 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -137.507053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.507053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.507053 (E_RNA) where: Base-Base interactions energy: -55.895 where: short stacking energy: -55.913 Base-Backbone interact. energy: 1.017 local terms energy: -82.629516 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -141.099737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.099737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.099737 (E_RNA) where: Base-Base interactions energy: -49.584 where: short stacking energy: -36.187 Base-Backbone interact. energy: -0.120 local terms energy: -91.396058 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -501.261246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.261246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.261246 (E_RNA) where: Base-Base interactions energy: -334.756 where: short stacking energy: -141.360 Base-Backbone interact. energy: -0.754 local terms energy: -165.750657 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -490.770041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.770041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.770041 (E_RNA) where: Base-Base interactions energy: -326.486 where: short stacking energy: -139.019 Base-Backbone interact. energy: 0.513 local terms energy: -164.796991 where: bonds (distance) C4'-P energy: -31.961 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -461.360015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.360015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.360015 (E_RNA) where: Base-Base interactions energy: -307.272 where: short stacking energy: -143.442 Base-Backbone interact. energy: 1.121 local terms energy: -155.208661 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -43.158 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: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -460.914447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.914447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914447 (E_RNA) where: Base-Base interactions energy: -309.488 where: short stacking energy: -143.684 Base-Backbone interact. energy: -0.462 local terms energy: -150.964304 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -468.145494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.145494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.145494 (E_RNA) where: Base-Base interactions energy: -330.857 where: short stacking energy: -144.577 Base-Backbone interact. energy: -0.120 local terms energy: -137.168375 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -39.087 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: 486 Temperature: 1.150000 Total energy: -376.212424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.212424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.212424 (E_RNA) where: Base-Base interactions energy: -251.845 where: short stacking energy: -104.570 Base-Backbone interact. energy: -0.385 local terms energy: -123.982379 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -25.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -325.767283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.767283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.767283 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -93.163 Base-Backbone interact. energy: -0.640 local terms energy: -124.800609 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -21.997 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: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -333.782355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.782355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.782355 (E_RNA) where: Base-Base interactions energy: -218.348 where: short stacking energy: -93.522 Base-Backbone interact. energy: 1.054 local terms energy: -116.488836 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -15.381 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: 9, replica: 2 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -150.780792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.780792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.780792 (E_RNA) where: Base-Base interactions energy: -65.071 where: short stacking energy: -48.805 Base-Backbone interact. energy: -0.325 local terms energy: -85.384971 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -141.752904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.752904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.752904 (E_RNA) where: Base-Base interactions energy: -53.643 where: short stacking energy: -31.813 Base-Backbone interact. energy: -0.010 local terms energy: -88.099247 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -494.296614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.296614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296614 (E_RNA) where: Base-Base interactions energy: -338.729 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.568 local terms energy: -154.999654 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -510.190589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.190589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.190589 (E_RNA) where: Base-Base interactions energy: -351.347 where: short stacking energy: -158.775 Base-Backbone interact. energy: 0.528 local terms energy: -159.371965 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -46.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -464.664978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.664978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.664978 (E_RNA) where: Base-Base interactions energy: -312.557 where: short stacking energy: -141.813 Base-Backbone interact. energy: -0.104 local terms energy: -152.004050 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -469.030407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.030407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.030407 (E_RNA) where: Base-Base interactions energy: -326.245 where: short stacking energy: -133.920 Base-Backbone interact. energy: -0.755 local terms energy: -142.030866 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -449.373034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.373034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.373034 (E_RNA) where: Base-Base interactions energy: -306.915 where: short stacking energy: -128.686 Base-Backbone interact. energy: -0.825 local terms energy: -141.632538 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -371.466751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.466751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.466751 (E_RNA) where: Base-Base interactions energy: -239.772 where: short stacking energy: -98.395 Base-Backbone interact. energy: -1.114 local terms energy: -130.580534 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -334.336914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.336914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.336914 (E_RNA) where: Base-Base interactions energy: -202.210 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.840 local terms energy: -131.286448 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -295.079013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.079013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.079013 (E_RNA) where: Base-Base interactions energy: -188.851 where: short stacking energy: -82.542 Base-Backbone interact. energy: 2.293 local terms energy: -108.520762 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -13.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -150.131973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.131973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.131973 (E_RNA) where: Base-Base interactions energy: -47.050 where: short stacking energy: -44.193 Base-Backbone interact. energy: 0.370 local terms energy: -103.451459 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -134.040025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.040025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.040025 (E_RNA) where: Base-Base interactions energy: -37.592 where: short stacking energy: -32.259 Base-Backbone interact. energy: -0.920 local terms energy: -95.527627 where: bonds (distance) C4'-P energy: -20.928 bonds (distance) P-C4' energy: -33.963 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -7.968 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: 488 Temperature: 0.900000 Total energy: -506.541852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.541852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.541852 (E_RNA) where: Base-Base interactions energy: -339.457 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.264 local terms energy: -166.820895 where: bonds (distance) C4'-P energy: -34.916 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -23.706 tors. eta vs tors. theta energy: -44.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -498.610637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.610637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.610637 (E_RNA) where: Base-Base interactions energy: -341.280 where: short stacking energy: -144.463 Base-Backbone interact. energy: -0.164 local terms energy: -157.165939 where: bonds (distance) C4'-P energy: -27.961 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -480.957873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.957873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.957873 (E_RNA) where: Base-Base interactions energy: -327.024 where: short stacking energy: -134.962 Base-Backbone interact. energy: -0.326 local terms energy: -153.607655 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -448.241163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.241163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.241163 (E_RNA) where: Base-Base interactions energy: -306.191 where: short stacking energy: -131.289 Base-Backbone interact. energy: 0.989 local terms energy: -143.038606 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -23.282 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: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -435.440410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.440410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.440410 (E_RNA) where: Base-Base interactions energy: -291.492 where: short stacking energy: -134.825 Base-Backbone interact. energy: 0.163 local terms energy: -144.111325 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -40.309 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: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -372.673082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.673082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.673082 (E_RNA) where: Base-Base interactions energy: -239.469 where: short stacking energy: -110.050 Base-Backbone interact. energy: -0.784 local terms energy: -132.420514 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -356.110699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.110699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.110699 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -105.817 Base-Backbone interact. energy: -0.749 local terms energy: -130.460505 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -314.849355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.849355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.849355 (E_RNA) where: Base-Base interactions energy: -189.279 where: short stacking energy: -86.433 Base-Backbone interact. energy: 0.531 local terms energy: -126.101439 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -24.731 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: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -154.128057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.128057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.128057 (E_RNA) where: Base-Base interactions energy: -61.944 where: short stacking energy: -34.289 Base-Backbone interact. energy: -0.891 local terms energy: -91.292662 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -0.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -150.198458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.198458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.198458 (E_RNA) where: Base-Base interactions energy: -49.747 where: short stacking energy: -39.598 Base-Backbone interact. energy: 0.126 local terms energy: -100.577844 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -519.992871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.992871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.992871 (E_RNA) where: Base-Base interactions energy: -346.545 where: short stacking energy: -159.288 Base-Backbone interact. energy: -0.140 local terms energy: -173.307859 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -33.845 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -48.647 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -484.951821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.951821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.951821 (E_RNA) where: Base-Base interactions energy: -323.785 where: short stacking energy: -145.391 Base-Backbone interact. energy: -0.006 local terms energy: -161.160964 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -27.849 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -46.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -482.140605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.140605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.140605 (E_RNA) where: Base-Base interactions energy: -332.330 where: short stacking energy: -142.103 Base-Backbone interact. energy: -0.075 local terms energy: -149.735047 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -38.303 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: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -443.329302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.329302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.329302 (E_RNA) where: Base-Base interactions energy: -300.859 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.400 local terms energy: -142.070024 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -426.048044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.048044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.048044 (E_RNA) where: Base-Base interactions energy: -279.530 where: short stacking energy: -116.780 Base-Backbone interact. energy: -0.493 local terms energy: -146.024997 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -365.155024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.155024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.155024 (E_RNA) where: Base-Base interactions energy: -230.501 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.221 local terms energy: -134.432524 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -35.287 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -24.664 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: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -355.617358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.617358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.617358 (E_RNA) where: Base-Base interactions energy: -235.204 where: short stacking energy: -95.683 Base-Backbone interact. energy: -0.435 local terms energy: -119.977792 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -22.588 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: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -357.016642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.016642 (E_RNA) where: Base-Base interactions energy: -226.263 where: short stacking energy: -98.201 Base-Backbone interact. energy: -0.122 local terms energy: -130.631116 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -29.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -149.530021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.530021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.530021 (E_RNA) where: Base-Base interactions energy: -56.771 where: short stacking energy: -47.732 Base-Backbone interact. energy: -0.130 local terms energy: -92.628851 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -6.639 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: 10, replica: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -148.192430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.192430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.192430 (E_RNA) where: Base-Base interactions energy: -51.484 where: short stacking energy: -42.840 Base-Backbone interact. energy: 0.814 local terms energy: -97.523119 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -521.365334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.365334 (E_RNA) where: Base-Base interactions energy: -353.551 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.035 local terms energy: -167.779844 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -492.672884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.672884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.672884 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -153.833 Base-Backbone interact. energy: -0.064 local terms energy: -156.588572 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -47.686 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -461.493947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.493947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.493947 (E_RNA) where: Base-Base interactions energy: -301.189 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.158 local terms energy: -160.146383 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -42.509 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: 490 Temperature: 1.050000 Total energy: -466.394783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.394783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.394783 (E_RNA) where: Base-Base interactions energy: -329.088 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.432 local terms energy: -136.874918 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -439.661696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.661696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.661696 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.388 local terms energy: -143.202609 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -40.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -345.174538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.174538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.174538 (E_RNA) where: Base-Base interactions energy: -215.442 where: short stacking energy: -93.636 Base-Backbone interact. energy: -0.153 local terms energy: -129.579535 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -349.285629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.285629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.285629 (E_RNA) where: Base-Base interactions energy: -230.385 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.224 local terms energy: -118.676643 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -27.390 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: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -321.633800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.633800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.633800 (E_RNA) where: Base-Base interactions energy: -201.253 where: short stacking energy: -93.596 Base-Backbone interact. energy: -0.195 local terms energy: -120.185266 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -133.641874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.641874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.641874 (E_RNA) where: Base-Base interactions energy: -36.667 where: short stacking energy: -33.342 Base-Backbone interact. energy: -0.395 local terms energy: -96.579782 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -133.228882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.228882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.228882 (E_RNA) where: Base-Base interactions energy: -38.235 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.268 local terms energy: -94.725286 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -9.539 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -512.634265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.634265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.634265 (E_RNA) where: Base-Base interactions energy: -348.376 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.098 local terms energy: -164.159740 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -497.394050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.394050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.394050 (E_RNA) where: Base-Base interactions energy: -336.931 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.029 local terms energy: -160.434113 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -43.276 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: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -446.518678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.518678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.518678 (E_RNA) where: Base-Base interactions energy: -309.756 where: short stacking energy: -133.668 Base-Backbone interact. energy: -0.395 local terms energy: -136.367823 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -36.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -473.695530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.695530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.695530 (E_RNA) where: Base-Base interactions energy: -315.750 where: short stacking energy: -143.216 Base-Backbone interact. energy: -1.687 local terms energy: -156.258723 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -42.422 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: 491 Temperature: 1.100000 Total energy: -435.957241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.957241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.957241 (E_RNA) where: Base-Base interactions energy: -303.823 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.568 local terms energy: -131.566332 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -36.784 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: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -334.540071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.540071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.540071 (E_RNA) where: Base-Base interactions energy: -200.848 where: short stacking energy: -96.352 Base-Backbone interact. energy: -0.439 local terms energy: -133.253024 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -20.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -365.507106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.507106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.507106 (E_RNA) where: Base-Base interactions energy: -228.596 where: short stacking energy: -113.489 Base-Backbone interact. energy: -0.215 local terms energy: -136.696433 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -326.262035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.262035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.262035 (E_RNA) where: Base-Base interactions energy: -215.181 where: short stacking energy: -97.685 Base-Backbone interact. energy: 0.695 local terms energy: -111.775877 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -167.710977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.710977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.710977 (E_RNA) where: Base-Base interactions energy: -59.915 where: short stacking energy: -46.592 Base-Backbone interact. energy: 0.536 local terms energy: -108.332301 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -4.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -137.370066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.370066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.370066 (E_RNA) where: Base-Base interactions energy: -56.486 where: short stacking energy: -47.616 Base-Backbone interact. energy: -0.221 local terms energy: -80.663181 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -2.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -502.689643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.689643 (E_RNA) where: Base-Base interactions energy: -343.801 where: short stacking energy: -153.038 Base-Backbone interact. energy: 0.265 local terms energy: -159.153919 where: bonds (distance) C4'-P energy: -30.928 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -40.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -507.664265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.664265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.664265 (E_RNA) where: Base-Base interactions energy: -353.852 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.324 local terms energy: -153.488918 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -463.364828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.364828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.364828 (E_RNA) where: Base-Base interactions energy: -318.291 where: short stacking energy: -134.567 Base-Backbone interact. energy: 0.896 local terms energy: -145.969154 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -38.607 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -453.792956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.792956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.792956 (E_RNA) where: Base-Base interactions energy: -306.165 where: short stacking energy: -137.086 Base-Backbone interact. energy: -1.646 local terms energy: -145.982057 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -39.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -423.785401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.785401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.785401 (E_RNA) where: Base-Base interactions energy: -287.986 where: short stacking energy: -114.725 Base-Backbone interact. energy: -0.278 local terms energy: -135.521670 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -351.209101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.209101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.209101 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -96.274 Base-Backbone interact. energy: -0.228 local terms energy: -136.198391 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.784 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -355.995269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.995269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.995269 (E_RNA) where: Base-Base interactions energy: -227.574 where: short stacking energy: -104.944 Base-Backbone interact. energy: 0.989 local terms energy: -129.409389 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -340.171980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.171980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.171980 (E_RNA) where: Base-Base interactions energy: -225.218 where: short stacking energy: -106.732 Base-Backbone interact. energy: 0.893 local terms energy: -115.846979 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -135.300197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.300197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.300197 (E_RNA) where: Base-Base interactions energy: -54.249 where: short stacking energy: -35.745 Base-Backbone interact. energy: -0.960 local terms energy: -80.090644 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: 4.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -162.635965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.635965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.635965 (E_RNA) where: Base-Base interactions energy: -57.782 where: short stacking energy: -38.163 Base-Backbone interact. energy: 0.317 local terms energy: -105.170262 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -33.915 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -5.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -501.111796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.111796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.111796 (E_RNA) where: Base-Base interactions energy: -335.412 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.017 local terms energy: -165.682363 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -510.152391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.152391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.152391 (E_RNA) where: Base-Base interactions energy: -349.508 where: short stacking energy: -149.482 Base-Backbone interact. energy: -0.092 local terms energy: -160.552350 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -487.984712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.984712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.984712 (E_RNA) where: Base-Base interactions energy: -335.794 where: short stacking energy: -140.694 Base-Backbone interact. energy: 0.577 local terms energy: -152.767436 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -41.370 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: 4, replica: 3 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -448.397760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.397760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.397760 (E_RNA) where: Base-Base interactions energy: -302.285 where: short stacking energy: -135.928 Base-Backbone interact. energy: -0.869 local terms energy: -145.244279 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -41.042 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: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -398.352442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.352442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.352442 (E_RNA) where: Base-Base interactions energy: -265.810 where: short stacking energy: -123.543 Base-Backbone interact. energy: 0.683 local terms energy: -133.225276 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -32.007 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: 1 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -359.220942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.220942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.220942 (E_RNA) where: Base-Base interactions energy: -222.733 where: short stacking energy: -107.971 Base-Backbone interact. energy: 0.736 local terms energy: -137.223853 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -26.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -354.618483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.618483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.618483 (E_RNA) where: Base-Base interactions energy: -239.565 where: short stacking energy: -99.225 Base-Backbone interact. energy: -0.164 local terms energy: -114.890075 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -341.183309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.183309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.183309 (E_RNA) where: Base-Base interactions energy: -225.887 where: short stacking energy: -113.516 Base-Backbone interact. energy: -0.412 local terms energy: -114.884640 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -139.647432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.647432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.647432 (E_RNA) where: Base-Base interactions energy: -43.029 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.567 local terms energy: -96.052179 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -3.269 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: 2 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -151.670387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.670387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.670387 (E_RNA) where: Base-Base interactions energy: -72.277 where: short stacking energy: -42.146 Base-Backbone interact. energy: -0.619 local terms energy: -78.774452 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -518.469493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.469493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.469493 (E_RNA) where: Base-Base interactions energy: -349.343 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.110 local terms energy: -169.016100 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -49.956 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: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -488.376699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.376699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.376699 (E_RNA) where: Base-Base interactions energy: -328.824 where: short stacking energy: -138.739 Base-Backbone interact. energy: 1.822 local terms energy: -161.375114 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -32.442 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -42.570 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: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -497.671901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.671901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.671901 (E_RNA) where: Base-Base interactions energy: -347.210 where: short stacking energy: -146.512 Base-Backbone interact. energy: -0.744 local terms energy: -149.718364 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -42.947 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: 494 Temperature: 1.050000 Total energy: -446.439914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.439914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.439914 (E_RNA) where: Base-Base interactions energy: -292.278 where: short stacking energy: -145.090 Base-Backbone interact. energy: -1.018 local terms energy: -153.144420 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -382.638840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.638840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.638840 (E_RNA) where: Base-Base interactions energy: -246.939 where: short stacking energy: -108.971 Base-Backbone interact. energy: -0.214 local terms energy: -135.485966 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -29.648 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: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -392.543513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.543513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.543513 (E_RNA) where: Base-Base interactions energy: -253.267 where: short stacking energy: -104.330 Base-Backbone interact. energy: -0.872 local terms energy: -138.404607 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -345.912732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.912732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.912732 (E_RNA) where: Base-Base interactions energy: -236.423 where: short stacking energy: -104.738 Base-Backbone interact. energy: -0.386 local terms energy: -109.104219 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -11.943 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -326.019103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.019103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.019103 (E_RNA) where: Base-Base interactions energy: -203.392 where: short stacking energy: -98.504 Base-Backbone interact. energy: -0.240 local terms energy: -122.387863 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -140.851757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.851757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.851757 (E_RNA) where: Base-Base interactions energy: -47.134 where: short stacking energy: -42.921 Base-Backbone interact. energy: 0.453 local terms energy: -94.170775 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -133.603754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.603754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.603754 (E_RNA) where: Base-Base interactions energy: -59.753 where: short stacking energy: -41.807 Base-Backbone interact. energy: 2.009 local terms energy: -75.860069 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: 7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -517.734943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.734943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.734943 (E_RNA) where: Base-Base interactions energy: -345.158 where: short stacking energy: -154.762 Base-Backbone interact. energy: -0.058 local terms energy: -172.518895 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -34.613 flat angles C4'-P-C4' energy: -37.767 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.493 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: 9 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -482.484978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.484978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.484978 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -138.854 Base-Backbone interact. energy: 1.086 local terms energy: -156.226195 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -452.677271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.677271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.677271 (E_RNA) where: Base-Base interactions energy: -299.064 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.996 local terms energy: -152.617736 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -448.388551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.388551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.388551 (E_RNA) where: Base-Base interactions energy: -304.024 where: short stacking energy: -134.887 Base-Backbone interact. energy: 0.956 local terms energy: -145.320838 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -42.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -384.881218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.881218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.881218 (E_RNA) where: Base-Base interactions energy: -258.850 where: short stacking energy: -124.212 Base-Backbone interact. energy: -0.137 local terms energy: -125.895037 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -28.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -373.583497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.583497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.583497 (E_RNA) where: Base-Base interactions energy: -233.361 where: short stacking energy: -107.662 Base-Backbone interact. energy: 1.614 local terms energy: -141.836636 where: bonds (distance) C4'-P energy: -33.637 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.055 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: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -382.833572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.833572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.833572 (E_RNA) where: Base-Base interactions energy: -254.540 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.238 local terms energy: -128.054765 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -37.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -327.174024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.174024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.174024 (E_RNA) where: Base-Base interactions energy: -199.546 where: short stacking energy: -89.828 Base-Backbone interact. energy: 0.071 local terms energy: -127.699580 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -15.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -162.408256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.408256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.408256 (E_RNA) where: Base-Base interactions energy: -65.454 where: short stacking energy: -36.218 Base-Backbone interact. energy: -0.587 local terms energy: -96.366437 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -3.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -140.444832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.444832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.444832 (E_RNA) where: Base-Base interactions energy: -47.467 where: short stacking energy: -47.343 Base-Backbone interact. energy: -0.284 local terms energy: -92.693753 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -516.429205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.429205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.429205 (E_RNA) where: Base-Base interactions energy: -351.671 where: short stacking energy: -163.057 Base-Backbone interact. energy: -0.286 local terms energy: -164.472648 where: bonds (distance) C4'-P energy: -32.130 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -486.141804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.141804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.141804 (E_RNA) where: Base-Base interactions energy: -330.997 where: short stacking energy: -143.088 Base-Backbone interact. energy: -0.447 local terms energy: -154.697145 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -32.427 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -451.018772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.018772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.018772 (E_RNA) where: Base-Base interactions energy: -302.271 where: short stacking energy: -138.904 Base-Backbone interact. energy: -0.189 local terms energy: -148.558911 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -427.873879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.873879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.873879 (E_RNA) where: Base-Base interactions energy: -286.214 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.025 local terms energy: -141.634888 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -37.432 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: 5, replica: 1 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -441.858257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.858257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.858257 (E_RNA) where: Base-Base interactions energy: -300.024 where: short stacking energy: -121.517 Base-Backbone interact. energy: -0.239 local terms energy: -141.595348 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -28.450 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: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -385.816647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.816647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.816647 (E_RNA) where: Base-Base interactions energy: -254.585 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.274 local terms energy: -130.957193 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -37.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -338.106696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.106696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.106696 (E_RNA) where: Base-Base interactions energy: -199.297 where: short stacking energy: -94.110 Base-Backbone interact. energy: -0.878 local terms energy: -137.931728 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -26.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -322.408332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.408332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.408332 (E_RNA) where: Base-Base interactions energy: -199.739 where: short stacking energy: -89.328 Base-Backbone interact. energy: -0.171 local terms energy: -122.498155 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -20.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -142.817976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.817976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.817976 (E_RNA) where: Base-Base interactions energy: -51.889 where: short stacking energy: -43.726 Base-Backbone interact. energy: -0.462 local terms energy: -90.467266 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -138.084544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.084544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.084544 (E_RNA) where: Base-Base interactions energy: -50.721 where: short stacking energy: -45.392 Base-Backbone interact. energy: 1.076 local terms energy: -88.439028 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -514.268365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.268365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.268365 (E_RNA) where: Base-Base interactions energy: -356.876 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.926 local terms energy: -156.466386 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -484.702318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.702318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.702318 (E_RNA) where: Base-Base interactions energy: -332.658 where: short stacking energy: -139.673 Base-Backbone interact. energy: 0.072 local terms energy: -152.116641 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -36.649 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -39.277 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: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -471.965199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.965199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.965199 (E_RNA) where: Base-Base interactions energy: -307.934 where: short stacking energy: -132.920 Base-Backbone interact. energy: 1.053 local terms energy: -165.083777 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -34.785 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -47.487 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: 1 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -449.195378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.195378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.195378 (E_RNA) where: Base-Base interactions energy: -304.587 where: short stacking energy: -122.192 Base-Backbone interact. energy: -0.613 local terms energy: -143.994691 where: bonds (distance) C4'-P energy: -29.332 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -37.261 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: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -442.208951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.208951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.208951 (E_RNA) where: Base-Base interactions energy: -298.625 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.425 local terms energy: -143.158480 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -32.150 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -36.542 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: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -376.296195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.296195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.296195 (E_RNA) where: Base-Base interactions energy: -249.178 where: short stacking energy: -117.045 Base-Backbone interact. energy: -0.720 local terms energy: -126.398328 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -13.019 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: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -346.794635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.794635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.794635 (E_RNA) where: Base-Base interactions energy: -222.450 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.337 local terms energy: -124.008124 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -33.806 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -329.476356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.476356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.476356 (E_RNA) where: Base-Base interactions energy: -210.087 where: short stacking energy: -100.060 Base-Backbone interact. energy: -0.101 local terms energy: -119.287737 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -146.447493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.447493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.447493 (E_RNA) where: Base-Base interactions energy: -48.230 where: short stacking energy: -43.063 Base-Backbone interact. energy: -0.704 local terms energy: -97.513868 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -2.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -129.886177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.886177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.886177 (E_RNA) where: Base-Base interactions energy: -56.764 where: short stacking energy: -48.206 Base-Backbone interact. energy: -0.608 local terms energy: -72.513894 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: 0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -516.089465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.089465 (E_RNA) where: Base-Base interactions energy: -346.547 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.187 local terms energy: -169.355626 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -492.542581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.542581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.542581 (E_RNA) where: Base-Base interactions energy: -325.383 where: short stacking energy: -138.867 Base-Backbone interact. energy: -0.720 local terms energy: -166.439963 where: bonds (distance) C4'-P energy: -33.786 bonds (distance) P-C4' energy: -36.023 flat angles C4'-P-C4' energy: -36.632 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -461.558693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.558693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.558693 (E_RNA) where: Base-Base interactions energy: -310.172 where: short stacking energy: -135.691 Base-Backbone interact. energy: -1.223 local terms energy: -150.163911 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -39.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -468.487717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.487717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.487717 (E_RNA) where: Base-Base interactions energy: -311.379 where: short stacking energy: -140.644 Base-Backbone interact. energy: -0.301 local terms energy: -156.807474 where: bonds (distance) C4'-P energy: -29.745 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -46.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -438.695166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.695166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.695166 (E_RNA) where: Base-Base interactions energy: -296.797 where: short stacking energy: -128.653 Base-Backbone interact. energy: -0.268 local terms energy: -141.630096 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -39.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -379.693245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.693245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693245 (E_RNA) where: Base-Base interactions energy: -242.716 where: short stacking energy: -115.824 Base-Backbone interact. energy: -0.379 local terms energy: -136.598172 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -32.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -356.848440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.848440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.848440 (E_RNA) where: Base-Base interactions energy: -235.964 where: short stacking energy: -98.404 Base-Backbone interact. energy: -0.142 local terms energy: -120.742556 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.320 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: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -300.306193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.306193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.306193 (E_RNA) where: Base-Base interactions energy: -187.890 where: short stacking energy: -91.854 Base-Backbone interact. energy: -0.412 local terms energy: -112.004805 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -20.238 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: 2 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -164.878725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.878725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.878725 (E_RNA) where: Base-Base interactions energy: -61.163 where: short stacking energy: -47.284 Base-Backbone interact. energy: -1.300 local terms energy: -102.415959 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: 1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -143.064890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.064890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.064890 (E_RNA) where: Base-Base interactions energy: -47.946 where: short stacking energy: -48.146 Base-Backbone interact. energy: -0.327 local terms energy: -94.792758 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -2.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -524.236651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.236651 (E_RNA) where: Base-Base interactions energy: -352.616 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.126 local terms energy: -171.494567 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -49.996 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: 9 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -486.699766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.699766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.699766 (E_RNA) where: Base-Base interactions energy: -339.124 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.722 local terms energy: -146.853961 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -39.076 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: 1 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -451.520802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.520802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.520802 (E_RNA) where: Base-Base interactions energy: -310.373 where: short stacking energy: -139.223 Base-Backbone interact. energy: -0.417 local terms energy: -140.730593 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -451.956491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.956491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.956491 (E_RNA) where: Base-Base interactions energy: -296.753 where: short stacking energy: -132.673 Base-Backbone interact. energy: 0.668 local terms energy: -155.871723 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -40.929 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: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -407.457584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.457584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.457584 (E_RNA) where: Base-Base interactions energy: -280.226 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.310 local terms energy: -126.922037 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -24.656 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: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -372.439374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.439374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.439374 (E_RNA) where: Base-Base interactions energy: -231.831 where: short stacking energy: -121.375 Base-Backbone interact. energy: 0.221 local terms energy: -140.829487 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -392.340388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.340388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340388 (E_RNA) where: Base-Base interactions energy: -262.153 where: short stacking energy: -110.404 Base-Backbone interact. energy: 0.360 local terms energy: -130.547481 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -263.261175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.261175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.261175 (E_RNA) where: Base-Base interactions energy: -142.504 where: short stacking energy: -70.694 Base-Backbone interact. energy: -0.244 local terms energy: -120.512726 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -145.350531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.350531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.350531 (E_RNA) where: Base-Base interactions energy: -55.537 where: short stacking energy: -51.822 Base-Backbone interact. energy: -0.407 local terms energy: -89.405754 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -0.428 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: 10 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -136.265542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.265542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.265542 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -38.153 Base-Backbone interact. energy: -0.372 local terms energy: -95.485134 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: 2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -526.585927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.585927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.585927 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -155.693 Base-Backbone interact. energy: -1.036 local terms energy: -164.866159 where: bonds (distance) C4'-P energy: -35.170 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.289 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: 500 Temperature: 0.950000 Total energy: -488.601782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.601782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.601782 (E_RNA) where: Base-Base interactions energy: -336.757 where: short stacking energy: -140.156 Base-Backbone interact. energy: -0.257 local terms energy: -151.587549 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -36.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -462.090704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.090704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.090704 (E_RNA) where: Base-Base interactions energy: -307.425 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.358 local terms energy: -154.307033 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -45.002 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: 500 Temperature: 1.050000 Total energy: -445.800196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.800196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.800196 (E_RNA) where: Base-Base interactions energy: -299.224 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.620 local terms energy: -145.955761 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -38.859 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: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -436.070334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.070334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.070334 (E_RNA) where: Base-Base interactions energy: -294.914 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.084 local terms energy: -141.072329 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -33.187 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -361.897692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.897692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.897692 (E_RNA) where: Base-Base interactions energy: -235.034 where: short stacking energy: -98.180 Base-Backbone interact. energy: 0.738 local terms energy: -127.601920 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -23.674 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: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -402.833066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.833066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.833066 (E_RNA) where: Base-Base interactions energy: -267.539 where: short stacking energy: -112.463 Base-Backbone interact. energy: -0.063 local terms energy: -135.230815 where: bonds (distance) C4'-P energy: -25.118 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.854 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: 8, replica: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -244.436915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.436915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.436915 (E_RNA) where: Base-Base interactions energy: -145.113 where: short stacking energy: -70.650 Base-Backbone interact. energy: 0.884 local terms energy: -100.207959 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -29.420 flat angles C4'-P-C4' energy: -14.022 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -16.573 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -146.925438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.925438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.925438 (E_RNA) where: Base-Base interactions energy: -54.715 where: short stacking energy: -51.202 Base-Backbone interact. energy: -0.935 local terms energy: -91.275939 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -139.692089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.692089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.692089 (E_RNA) where: Base-Base interactions energy: -64.505 where: short stacking energy: -36.521 Base-Backbone interact. energy: 0.392 local terms energy: -75.578951 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: 8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -528.603999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.603999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.603999 (E_RNA) where: Base-Base interactions energy: -354.346 where: short stacking energy: -148.669 Base-Backbone interact. energy: 0.928 local terms energy: -175.186233 where: bonds (distance) C4'-P energy: -33.935 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -27.079 tors. eta vs tors. theta energy: -49.721 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: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -473.017463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.017463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.017463 (E_RNA) where: Base-Base interactions energy: -310.109 where: short stacking energy: -145.798 Base-Backbone interact. energy: -1.067 local terms energy: -161.842256 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -470.867489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.867489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.867489 (E_RNA) where: Base-Base interactions energy: -327.145 where: short stacking energy: -143.692 Base-Backbone interact. energy: -0.113 local terms energy: -143.609352 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -443.743062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.743062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.743062 (E_RNA) where: Base-Base interactions energy: -296.395 where: short stacking energy: -125.841 Base-Backbone interact. energy: 0.234 local terms energy: -147.581973 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -40.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -438.497798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.497798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.497798 (E_RNA) where: Base-Base interactions energy: -289.584 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.236 local terms energy: -148.677685 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -41.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -419.101433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.101433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.101433 (E_RNA) where: Base-Base interactions energy: -278.992 where: short stacking energy: -121.061 Base-Backbone interact. energy: 0.653 local terms energy: -140.762543 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -400.346629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.346629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.346629 (E_RNA) where: Base-Base interactions energy: -266.172 where: short stacking energy: -124.993 Base-Backbone interact. energy: -0.048 local terms energy: -134.126605 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -36.004 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: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -263.211594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.211594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.211594 (E_RNA) where: Base-Base interactions energy: -151.996 where: short stacking energy: -75.188 Base-Backbone interact. energy: 0.064 local terms energy: -111.279993 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -140.530533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.530533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.530533 (E_RNA) where: Base-Base interactions energy: -42.927 where: short stacking energy: -41.413 Base-Backbone interact. energy: 0.570 local terms energy: -98.173413 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -4.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -125.619174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.619174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.619174 (E_RNA) where: Base-Base interactions energy: -34.060 where: short stacking energy: -27.464 Base-Backbone interact. energy: -0.504 local terms energy: -91.055326 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -21.597 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) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21094743 moves confirmed later: 22998629 all moves confirmed: 44093372 percent of confirmed moves: 5.511672 current total energy: -496.713125 recalc. total energy: -496.713125 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 38310751 moves confirmed later: 45348548 all moves confirmed: 83659299 percent of confirmed moves: 10.457412 current total energy: -445.114412 recalc. total energy: -445.114412 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 25022078 moves confirmed later: 28110904 all moves confirmed: 53132982 percent of confirmed moves: 6.641623 current total energy: -436.842263 recalc. total energy: -436.842263 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 27389053 moves confirmed later: 31132988 all moves confirmed: 58522041 percent of confirmed moves: 7.315255 current total energy: -392.185030 recalc. total energy: -392.185030 replica 1 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 45040778 moves confirmed later: 54150396 all moves confirmed: 99191174 percent of confirmed moves: 12.398897 current total energy: -383.362960 recalc. total energy: -383.362960 replica 8 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 35226668 moves confirmed later: 41366731 all moves confirmed: 76593399 percent of confirmed moves: 9.574175 current total energy: -349.281134 recalc. total energy: -349.281134 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 30563134 moves confirmed later: 35388263 all moves confirmed: 65951397 percent of confirmed moves: 8.243925 current total energy: -343.618927 recalc. total energy: -343.618927 replica 6 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 25120850 moves confirmed later: 28263562 all moves confirmed: 53384412 percent of confirmed moves: 6.673051 current total energy: -188.431096 recalc. total energy: -188.431096 replica 10 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 55388407 moves confirmed later: 67553798 all moves confirmed: 122942205 percent of confirmed moves: 15.367776 current total energy: -59.176313 recalc. total energy: -59.176313 replica 2 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 37098477 moves confirmed later: 43830669 all moves confirmed: 80929146 percent of confirmed moves: 10.116143 current total energy: -65.855519 recalc. total energy: -65.855519 out arg RESULTS//1/BECN1-5503e24f_01 Time of doing 8000000 iterations: 5331.007 seconds